Molecule SMILES: N=COC1CCC11CO1
Rotational constants A, B, C (GHz): 2.8822, 1.13237, 0.90205
Dipole moment mu (Debye): 2.348
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1303.8854
Zero-point vibrational energy (Hartree): 0.146572
Internal energy at 0 K (Hartree): -439.04583
Internal energy at 298.15 K (Hartree): -439.037148
Enthalpy at 298.15 K (Hartree): -439.036203
Free energy at 298.15 K (Hartree): -439.080641
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1725.4753024981
Atomization energy at 298.15 K (kcal/mol): -1736.0249838061
Atomization enthalpy at 298.15 K (kcal/mol): -1746.10026831
Atomization free energy at 298.15 K (kcal/mol): -1604.185970415