Molecule SMILES: O=CN1C2CCCC12
Rotational constants A, B, C (GHz): 3.36531, 1.93386, 1.78868
Dipole moment mu (Debye): 3.6536
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 822.7977
Zero-point vibrational energy (Hartree): 0.144222
Internal energy at 0 K (Hartree): -363.875812
Internal energy at 298.15 K (Hartree): -363.868881
Enthalpy at 298.15 K (Hartree): -363.867937
Free energy at 298.15 K (Hartree): -363.906966
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1659.311381047
Atomization energy at 298.15 K (kcal/mol): -1670.07127787
Atomization enthalpy at 298.15 K (kcal/mol): -1679.554821387
Atomization free energy at 298.15 K (kcal/mol): -1545.110390628