Molecule SMILES: CC1C2C(O)C1(C)N2C
Rotational constants A, B, C (GHz): 2.21476, 1.40026, 1.35347
Dipole moment mu (Debye): 1.0305
Isotropic polarizability alpha (Bohr^3): 83.54
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1160.1524
Zero-point vibrational energy (Hartree): 0.191866
Internal energy at 0 K (Hartree): -404.270212
Internal energy at 298.15 K (Hartree): -404.26013
Enthalpy at 298.15 K (Hartree): -404.259186
Free energy at 298.15 K (Hartree): -404.304607
Heat capacity at 298.15 K (cal/mol K): 37.892
Atomization energy at 0 K (kcal/mol): -2002.2676398711
Atomization energy at 298.15 K (kcal/mol): -2015.493647064
Atomization enthalpy at 298.15 K (kcal/mol): -2027.941543097
Atomization free energy at 298.15 K (kcal/mol): -1854.231364172