Molecule SMILES: O=CN1CC2C3CC1C23
Rotational constants A, B, C (GHz): 4.07315, 1.31296, 1.16663
Dipole moment mu (Debye): 4.2764
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1068.5433
Zero-point vibrational energy (Hartree): 0.150402
Internal energy at 0 K (Hartree): -401.949806
Internal energy at 298.15 K (Hartree): -401.942774
Enthalpy at 298.15 K (Hartree): -401.94183
Free energy at 298.15 K (Hartree): -401.981747
Heat capacity at 298.15 K (cal/mol K): 27.792
Atomization energy at 0 K (kcal/mol): -1801.895231045
Atomization energy at 298.15 K (kcal/mol): -1813.480929712
Atomization enthalpy at 298.15 K (kcal/mol): -1823.556841725
Atomization free energy at 298.15 K (kcal/mol): -1679.060971804