Molecule SMILES: O=CC1C2C3CC2N1C3
Rotational constants A, B, C (GHz): 3.86231, 1.38507, 1.36626
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 995.6189
Zero-point vibrational energy (Hartree): 0.149393
Internal energy at 0 K (Hartree): -401.890783
Internal energy at 298.15 K (Hartree): -401.883898
Enthalpy at 298.15 K (Hartree): -401.882954
Free energy at 298.15 K (Hartree): -401.922426
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1764.8577673381
Atomization energy at 298.15 K (kcal/mol): -1776.5357098281
Atomization enthalpy at 298.15 K (kcal/mol): -1786.611621841
Atomization free energy at 298.15 K (kcal/mol): -1641.8365104151