Molecule SMILES: N=COC1CC2CCC12
Rotational constants A, B, C (GHz): 4.1612, 0.94352, 0.87135
Dipole moment mu (Debye): 3.2752
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1387.804
Zero-point vibrational energy (Hartree): 0.171638
Internal energy at 0 K (Hartree): -403.118367
Internal energy at 298.15 K (Hartree): -403.109845
Enthalpy at 298.15 K (Hartree): -403.108901
Free energy at 298.15 K (Hartree): -403.153426
Heat capacity at 298.15 K (cal/mol K): 31.587
Atomization energy at 0 K (kcal/mol): -1907.32615568
Atomization energy at 298.15 K (kcal/mol): -1919.753971425
Atomization enthalpy at 298.15 K (kcal/mol): -1931.015875448
Atomization free energy at 298.15 K (kcal/mol): -1773.077507729