Molecule SMILES: CN1C2CC2C(O)C1=O
Rotational constants A, B, C (GHz): 2.28576, 1.90937, 1.18791
Dipole moment mu (Debye): 3.4078
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1048.8801
Zero-point vibrational energy (Hartree): 0.148582
Internal energy at 0 K (Hartree): -439.110519
Internal energy at 298.15 K (Hartree): -439.102204
Enthalpy at 298.15 K (Hartree): -439.10126
Free energy at 298.15 K (Hartree): -439.143406
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1766.0682321991
Atomization energy at 298.15 K (kcal/mol): -1776.84820931
Atomization enthalpy at 298.15 K (kcal/mol): -1786.924121323
Atomization free energy at 298.15 K (kcal/mol): -1643.5715728001