Molecule SMILES: OC1CC2C1NCC2=O
Rotational constants A, B, C (GHz): 2.74244, 1.53772, 1.28265
Dipole moment mu (Debye): 3.7371
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1026.6579
Zero-point vibrational energy (Hartree): 0.148823
Internal energy at 0 K (Hartree): -439.084353
Internal energy at 298.15 K (Hartree): -439.076377
Enthalpy at 298.15 K (Hartree): -439.075433
Free energy at 298.15 K (Hartree): -439.117527
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1749.6488317051
Atomization energy at 298.15 K (kcal/mol): -1760.641534367
Atomization enthalpy at 298.15 K (kcal/mol): -1770.71744638
Atomization free energy at 298.15 K (kcal/mol): -1627.3322673891