Molecule SMILES: C1CC1(CN2CC2)O
Rotational constants A, B, C (GHz): 4.35621, 1.28569, 1.20839
Dipole moment mu (Debye): 2.4724
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1077.118
Zero-point vibrational energy (Hartree): 0.164844
Internal energy at 0 K (Hartree): -365.011379
Internal energy at 298.15 K (Hartree): -365.00324
Enthalpy at 298.15 K (Hartree): -365.002296
Free energy at 298.15 K (Hartree): -365.04404
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1744.038273736
Atomization energy at 298.15 K (kcal/mol): -1755.817245175
Atomization enthalpy at 298.15 K (kcal/mol): -1766.486780702
Atomization free energy at 298.15 K (kcal/mol): -1617.411977608