Molecule SMILES: N=COC1CC2CC1C2
Rotational constants A, B, C (GHz): 4.52478, 0.96515, 0.94194
Dipole moment mu (Debye): 3.3497
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1321.395
Zero-point vibrational energy (Hartree): 0.1732
Internal energy at 0 K (Hartree): -403.13744
Internal energy at 298.15 K (Hartree): -403.12954
Enthalpy at 298.15 K (Hartree): -403.128596
Free energy at 298.15 K (Hartree): -403.17094
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1919.2946348371
Atomization energy at 298.15 K (kcal/mol): -1932.11276118
Atomization enthalpy at 298.15 K (kcal/mol): -1943.374665203
Atomization free energy at 298.15 K (kcal/mol): -1784.067700355