Molecule SMILES: Cc1cnn(n1)CC=O
Rotational constants A, B, C (GHz): 4.31154, 0.91368, 0.80234
Dipole moment mu (Debye): 2.5554
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1401.2764
Zero-point vibrational energy (Hartree): 0.123625
Internal energy at 0 K (Hartree): -434.083752
Internal energy at 298.15 K (Hartree): -434.07487
Enthalpy at 298.15 K (Hartree): -434.073926
Free energy at 298.15 K (Hartree): -434.12011
Heat capacity at 298.15 K (cal/mol K): 29.801
Atomization energy at 0 K (kcal/mol): -1588.739208871
Atomization energy at 298.15 K (kcal/mol): -1597.385655382
Atomization enthalpy at 298.15 K (kcal/mol): -1606.275575385
Atomization free energy at 298.15 K (kcal/mol): -1481.431404817