Molecule SMILES: N=COC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.42162, 0.85883, 0.75518
Dipole moment mu (Debye): 3.1721
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1555.4533
Zero-point vibrational energy (Hartree): 0.170134
Internal energy at 0 K (Hartree): -403.111338
Internal energy at 298.15 K (Hartree): -403.102074
Enthalpy at 298.15 K (Hartree): -403.10113
Free energy at 298.15 K (Hartree): -403.146748
Heat capacity at 298.15 K (cal/mol K): 33.685
Atomization energy at 0 K (kcal/mol): -1902.915394919
Atomization energy at 298.15 K (kcal/mol): -1914.877598986
Atomization enthalpy at 298.15 K (kcal/mol): -1926.139503009
Atomization free energy at 298.15 K (kcal/mol): -1768.887002627