Molecule SMILES: N=COC1CC2(CC2)C1
Rotational constants A, B, C (GHz): 6.33904, 0.71911, 0.70496
Dipole moment mu (Debye): 3.3515
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1641.1509
Zero-point vibrational energy (Hartree): 0.170313
Internal energy at 0 K (Hartree): -403.119737
Internal energy at 298.15 K (Hartree): -403.110764
Enthalpy at 298.15 K (Hartree): -403.10982
Free energy at 298.15 K (Hartree): -403.154745
Heat capacity at 298.15 K (cal/mol K): 33.212
Atomization energy at 0 K (kcal/mol): -1908.18584301
Atomization energy at 298.15 K (kcal/mol): -1920.330652196
Atomization enthalpy at 298.15 K (kcal/mol): -1931.592556219
Atomization free energy at 298.15 K (kcal/mol): -1773.9051921