Molecule SMILES: OC12CC1NCCC2=O
Rotational constants A, B, C (GHz): 2.29063, 1.8854, 1.23867
Dipole moment mu (Debye): 2.8167
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1024.855
Zero-point vibrational energy (Hartree): 0.148469
Internal energy at 0 K (Hartree): -439.087468
Internal energy at 298.15 K (Hartree): -439.079495
Enthalpy at 298.15 K (Hartree): -439.078551
Free energy at 298.15 K (Hartree): -439.119722
Heat capacity at 298.15 K (cal/mol K): 31.555
Atomization energy at 0 K (kcal/mol): -1751.60352224
Atomization energy at 298.15 K (kcal/mol): -1762.5981074291
Atomization enthalpy at 298.15 K (kcal/mol): -1772.674019442
Atomization free energy at 298.15 K (kcal/mol): -1628.7096496441