Molecule SMILES: O=C1CC2C3C1CCN23
Rotational constants A, B, C (GHz): 2.85685, 1.83614, 1.47144
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 929.1987
Zero-point vibrational energy (Hartree): 0.150722
Internal energy at 0 K (Hartree): -401.961418
Internal energy at 298.15 K (Hartree): -401.954707
Enthalpy at 298.15 K (Hartree): -401.953763
Free energy at 298.15 K (Hartree): -401.99264
Heat capacity at 298.15 K (cal/mol K): 27.38
Atomization energy at 0 K (kcal/mol): -1809.181865553
Atomization energy at 298.15 K (kcal/mol): -1820.968994609
Atomization enthalpy at 298.15 K (kcal/mol): -1831.044906622
Atomization free energy at 298.15 K (kcal/mol): -1685.896427341