Molecule SMILES: c1cn(c(=O)[nH]1)CC=O
Rotational constants A, B, C (GHz): 3.38054, 1.11417, 0.88658
Dipole moment mu (Debye): 4.1514
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1237.8055
Zero-point vibrational energy (Hartree): 0.112501
Internal energy at 0 K (Hartree): -454.004607
Internal energy at 298.15 K (Hartree): -453.996323
Enthalpy at 298.15 K (Hartree): -453.995378
Free energy at 298.15 K (Hartree): -454.038663
Heat capacity at 298.15 K (cal/mol K): 29.501
Atomization energy at 0 K (kcal/mol): -1551.3459475611
Atomization energy at 298.15 K (kcal/mol): -1559.4790917101
Atomization enthalpy at 298.15 K (kcal/mol): -1567.775388199
Atomization free energy at 298.15 K (kcal/mol): -1449.331181922