Molecule SMILES: O=C1CNC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.60632, 1.66259, 1.31335
Dipole moment mu (Debye): 2.4245
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1033.162
Zero-point vibrational energy (Hartree): 0.174026
Internal energy at 0 K (Hartree): -403.150555
Internal energy at 298.15 K (Hartree): -403.142964
Enthalpy at 298.15 K (Hartree): -403.14202
Free energy at 298.15 K (Hartree): -403.18256
Heat capacity at 298.15 K (cal/mol K): 30.643
Atomization energy at 0 K (kcal/mol): -1927.524415372
Atomization energy at 298.15 K (kcal/mol): -1940.536441996
Atomization enthalpy at 298.15 K (kcal/mol): -1951.798346019
Atomization free energy at 298.15 K (kcal/mol): -1791.359354935