Molecule SMILES: OC1C2C3CC1CN23
Rotational constants A, B, C (GHz): 3.66531, 2.25411, 2.17888
Dipole moment mu (Debye): 2.3307
Isotropic polarizability alpha (Bohr^3): 65.63
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 725.6428
Zero-point vibrational energy (Hartree): 0.1459
Internal energy at 0 K (Hartree): -363.852135
Internal energy at 298.15 K (Hartree): -363.846178
Enthalpy at 298.15 K (Hartree): -363.845234
Free energy at 298.15 K (Hartree): -363.881777
Heat capacity at 298.15 K (cal/mol K): 24.914
Atomization energy at 0 K (kcal/mol): -1644.453850454
Atomization energy at 298.15 K (kcal/mol): -1655.824941043
Atomization enthalpy at 298.15 K (kcal/mol): -1665.30848456
Atomization free energy at 298.15 K (kcal/mol): -1529.304066427