Molecule SMILES: O=C1CNC2C3CC1C23
Rotational constants A, B, C (GHz): 2.79209, 1.79032, 1.37759
Dipole moment mu (Debye): 2.571
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 962.7293
Zero-point vibrational energy (Hartree): 0.150922
Internal energy at 0 K (Hartree): -401.92498
Internal energy at 298.15 K (Hartree): -401.917952
Enthalpy at 298.15 K (Hartree): -401.917008
Free energy at 298.15 K (Hartree): -401.956544
Heat capacity at 298.15 K (cal/mol K): 28.26
Atomization energy at 0 K (kcal/mol): -1786.316692611
Atomization energy at 298.15 K (kcal/mol): -1797.904901314
Atomization enthalpy at 298.15 K (kcal/mol): -1807.980813327
Atomization free energy at 298.15 K (kcal/mol): -1663.245862477