Molecule SMILES: CCC(=O)c1ncon1
Rotational constants A, B, C (GHz): 4.62928, 1.01391, 0.84026
Dipole moment mu (Debye): 2.0383
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1313.5645
Zero-point vibrational energy (Hartree): 0.111846
Internal energy at 0 K (Hartree): -453.961529
Internal energy at 298.15 K (Hartree): -453.953214
Enthalpy at 298.15 K (Hartree): -453.95227
Free energy at 298.15 K (Hartree): -453.995889
Heat capacity at 298.15 K (cal/mol K): 28.678
Atomization energy at 0 K (kcal/mol): -1524.314114859
Atomization energy at 298.15 K (kcal/mol): -1532.4278062291
Atomization enthalpy at 298.15 K (kcal/mol): -1540.7247302271
Atomization free energy at 298.15 K (kcal/mol): -1422.490111956