Molecule SMILES: OC1C2C1N1C2CC1=O
Rotational constants A, B, C (GHz): 3.19175, 1.43206, 1.23415
Dipole moment mu (Debye): 2.2883
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1018.6415
Zero-point vibrational energy (Hartree): 0.12446
Internal energy at 0 K (Hartree): -437.831918
Internal energy at 298.15 K (Hartree): -437.824678
Enthalpy at 298.15 K (Hartree): -437.823734
Free energy at 298.15 K (Hartree): -437.8635
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1591.586217204
Atomization energy at 298.15 K (kcal/mol): -1601.2636610021
Atomization enthalpy at 298.15 K (kcal/mol): -1610.153581005
Atomization free energy at 298.15 K (kcal/mol): -1481.641620332