Molecule SMILES: Cc1cnoc1CC=O
Rotational constants A, B, C (GHz): 2.94786, 1.21315, 0.93161
Dipole moment mu (Debye): 1.4069
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1219.8214
Zero-point vibrational energy (Hartree): 0.122834
Internal energy at 0 K (Hartree): -437.896168
Internal energy at 298.15 K (Hartree): -437.887394
Enthalpy at 298.15 K (Hartree): -437.88645
Free energy at 298.15 K (Hartree): -437.931382
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1631.9036704541
Atomization energy at 298.15 K (kcal/mol): -1640.618515446
Atomization enthalpy at 298.15 K (kcal/mol): -1649.5084354491
Atomization free energy at 298.15 K (kcal/mol): -1524.23818627