Molecule SMILES: O=CC12CC3=CCN1C23
Rotational constants A, B, C (GHz): 3.96582, 1.4214, 1.22443
Dipole moment mu (Debye): 2.6544
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 1002.5434
Zero-point vibrational energy (Hartree): 0.123846
Internal energy at 0 K (Hartree): -400.630439
Internal energy at 298.15 K (Hartree): -400.62333
Enthalpy at 298.15 K (Hartree): -400.622386
Free energy at 298.15 K (Hartree): -400.661897
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1601.8321841561
Atomization energy at 298.15 K (kcal/mol): -1611.592459142
Atomization enthalpy at 298.15 K (kcal/mol): -1620.482379145
Atomization free energy at 298.15 K (kcal/mol): -1492.06579984