Molecule SMILES: OC1CC2CC2NC1=O
Rotational constants A, B, C (GHz): 2.93802, 1.49954, 1.08995
Dipole moment mu (Debye): 4.2106
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1095.4717
Zero-point vibrational energy (Hartree): 0.150234
Internal energy at 0 K (Hartree): -439.118288
Internal energy at 298.15 K (Hartree): -439.110683
Enthalpy at 298.15 K (Hartree): -439.109738
Free energy at 298.15 K (Hartree): -439.150272
Heat capacity at 298.15 K (cal/mol K): 30.401
Atomization energy at 0 K (kcal/mol): -1770.9433496201
Atomization energy at 298.15 K (kcal/mol): -1782.168858121
Atomization enthalpy at 298.15 K (kcal/mol): -1792.244142625
Atomization free energy at 298.15 K (kcal/mol): -1647.8800495941