Molecule SMILES: N=COC1CCC2CC12
Rotational constants A, B, C (GHz): 4.082, 0.96702, 0.86241
Dipole moment mu (Debye): 3.5818
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1380.0817
Zero-point vibrational energy (Hartree): 0.1726
Internal energy at 0 K (Hartree): -403.148245
Internal energy at 298.15 K (Hartree): -403.139891
Enthalpy at 298.15 K (Hartree): -403.138946
Free energy at 298.15 K (Hartree): -403.182421
Heat capacity at 298.15 K (cal/mol K): 31.551
Atomization energy at 0 K (kcal/mol): -1926.074869582
Atomization energy at 298.15 K (kcal/mol): -1938.608106839
Atomization enthalpy at 298.15 K (kcal/mol): -1949.869383353
Atomization free energy at 298.15 K (kcal/mol): -1791.272131184