Molecule SMILES: O=CC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.35176, 1.68294, 1.54442
Dipole moment mu (Debye): 4.4
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 948.5999
Zero-point vibrational energy (Hartree): 0.125614
Internal energy at 0 K (Hartree): -437.922991
Internal energy at 298.15 K (Hartree): -437.915304
Enthalpy at 298.15 K (Hartree): -437.91436
Free energy at 298.15 K (Hartree): -437.955536
Heat capacity at 298.15 K (cal/mol K): 28.582
Atomization energy at 0 K (kcal/mol): -1648.7353443611
Atomization energy at 298.15 K (kcal/mol): -1658.132291636
Atomization enthalpy at 298.15 K (kcal/mol): -1667.022211639
Atomization free energy at 298.15 K (kcal/mol): -1539.395038656