Molecule SMILES: OC1CC1C(=O)NC=O
Rotational constants A, B, C (GHz): 4.08745, 0.92854, 0.84034
Dipole moment mu (Debye): 5.7345
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1349.2344
Zero-point vibrational energy (Hartree): 0.123311
Internal energy at 0 K (Hartree): -475.054322
Internal energy at 298.15 K (Hartree): -475.045659
Enthalpy at 298.15 K (Hartree): -475.044715
Free energy at 298.15 K (Hartree): -475.08851
Heat capacity at 298.15 K (cal/mol K): 31.34
Atomization energy at 0 K (kcal/mol): -1594.4708760771
Atomization energy at 298.15 K (kcal/mol): -1603.254747059
Atomization enthalpy at 298.15 K (kcal/mol): -1612.144667062
Atomization free energy at 298.15 K (kcal/mol): -1485.905543987