Molecule SMILES: O=C1CN2CC1C21CC1
Rotational constants A, B, C (GHz): 3.03037, 1.54438, 1.38585
Dipole moment mu (Debye): 2.1437
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 995.5117
Zero-point vibrational energy (Hartree): 0.149004
Internal energy at 0 K (Hartree): -401.909875
Internal energy at 298.15 K (Hartree): -401.902749
Enthalpy at 298.15 K (Hartree): -401.901805
Free energy at 298.15 K (Hartree): -401.941224
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1776.838169166
Atomization energy at 298.15 K (kcal/mol): -1788.364881987
Atomization enthalpy at 298.15 K (kcal/mol): -1798.440794
Atomization free energy at 298.15 K (kcal/mol): -1653.632424597