Molecule SMILES: O=C1CC=CC2CCN12
Rotational constants A, B, C (GHz): 2.36735, 2.01559, 1.17958
Dipole moment mu (Debye): 3.7523
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1036.2161
Zero-point vibrational energy (Hartree): 0.150357
Internal energy at 0 K (Hartree): -401.980243
Internal energy at 298.15 K (Hartree): -401.972873
Enthalpy at 298.15 K (Hartree): -401.971929
Free energy at 298.15 K (Hartree): -402.012198
Heat capacity at 298.15 K (cal/mol K): 28.727
Atomization energy at 0 K (kcal/mol): -1820.994722478
Atomization energy at 298.15 K (kcal/mol): -1832.3683231031
Atomization enthalpy at 298.15 K (kcal/mol): -1842.444235116
Atomization free energy at 298.15 K (kcal/mol): -1698.1692483631