Molecule SMILES: N=C1CCC(O1)C1CC1
Rotational constants A, B, C (GHz): 3.61757, 1.07041, 0.91354
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 1322.6183
Zero-point vibrational energy (Hartree): 0.17263
Internal energy at 0 K (Hartree): -403.163614
Internal energy at 298.15 K (Hartree): -403.155301
Enthalpy at 298.15 K (Hartree): -403.154357
Free energy at 298.15 K (Hartree): -403.197206
Heat capacity at 298.15 K (cal/mol K): 31.746
Atomization energy at 0 K (kcal/mol): -1935.719055403
Atomization energy at 298.15 K (kcal/mol): -1948.2780205291
Atomization enthalpy at 298.15 K (kcal/mol): -1959.539924552
Atomization free energy at 298.15 K (kcal/mol): -1800.549851749