Molecule SMILES: O=CN1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.83426, 1.11008, 0.83947
Dipole moment mu (Debye): 4.3385
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1381.7863
Zero-point vibrational energy (Hartree): 0.171399
Internal energy at 0 K (Hartree): -403.146803
Internal energy at 298.15 K (Hartree): -403.137864
Enthalpy at 298.15 K (Hartree): -403.136919
Free energy at 298.15 K (Hartree): -403.181613
Heat capacity at 298.15 K (cal/mol K): 32.392
Atomization energy at 0 K (kcal/mol): -1925.170001604
Atomization energy at 298.15 K (kcal/mol): -1937.336146096
Atomization enthalpy at 298.15 K (kcal/mol): -1948.59742261
Atomization free energy at 298.15 K (kcal/mol): -1790.765103912