Molecule SMILES: O=C1CNC2CC1C2
Rotational constants A, B, C (GHz): 3.43203, 2.2032, 1.72077
Dipole moment mu (Debye): 2.8072
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0094
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 798.1467
Zero-point vibrational energy (Hartree): 0.145049
Internal energy at 0 K (Hartree): -363.862988
Internal energy at 298.15 K (Hartree): -363.856391
Enthalpy at 298.15 K (Hartree): -363.855447
Free energy at 298.15 K (Hartree): -363.893975
Heat capacity at 298.15 K (cal/mol K): 25.996
Atomization energy at 0 K (kcal/mol): -1651.264205631
Atomization energy at 298.15 K (kcal/mol): -1662.23369046
Atomization enthalpy at 298.15 K (kcal/mol): -1671.717233977
Atomization free energy at 298.15 K (kcal/mol): -1536.958421209