Molecule SMILES: N=C1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 4.39591, 1.66172, 1.38174
Dipole moment mu (Debye): 3.0638
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 922.598
Zero-point vibrational energy (Hartree): 0.143436
Internal energy at 0 K (Hartree): -363.874942
Internal energy at 298.15 K (Hartree): -363.86792
Enthalpy at 298.15 K (Hartree): -363.866976
Free energy at 298.15 K (Hartree): -363.9062
Heat capacity at 298.15 K (cal/mol K): 27.445
Atomization energy at 0 K (kcal/mol): -1658.765448217
Atomization energy at 298.15 K (kcal/mol): -1669.4682417211
Atomization enthalpy at 298.15 K (kcal/mol): -1678.951785238
Atomization free energy at 298.15 K (kcal/mol): -1544.629718734