Molecule SMILES: C1CNC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.33714, 1.87357, 1.28292
Dipole moment mu (Debye): 4.3803
Isotropic polarizability alpha (Bohr^3): 61.95
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 906.1231
Zero-point vibrational energy (Hartree): 0.119924
Internal energy at 0 K (Hartree): -399.864611
Internal energy at 298.15 K (Hartree): -399.857397
Enthalpy at 298.15 K (Hartree): -399.856452
Free energy at 298.15 K (Hartree): -399.896697
Heat capacity at 298.15 K (cal/mol K): 26.647
Atomization energy at 0 K (kcal/mol): -1515.9494198891
Atomization energy at 298.15 K (kcal/mol): -1524.753998668
Atomization enthalpy at 298.15 K (kcal/mol): -1533.050922666
Atomization free energy at 298.15 K (kcal/mol): -1415.4482059581