Molecule SMILES: OC1CC2C3CN3C12
Rotational constants A, B, C (GHz): 3.51946, 2.24245, 1.85652
Dipole moment mu (Debye): 2.9074
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 772.0198
Zero-point vibrational energy (Hartree): 0.143524
Internal energy at 0 K (Hartree): -363.776906
Internal energy at 298.15 K (Hartree): -363.770312
Enthalpy at 298.15 K (Hartree): -363.769368
Free energy at 298.15 K (Hartree): -363.80722
Heat capacity at 298.15 K (cal/mol K): 26.727
Atomization energy at 0 K (kcal/mol): -1597.2469758931
Atomization energy at 298.15 K (kcal/mol): -1608.218343249
Atomization enthalpy at 298.15 K (kcal/mol): -1617.701886766
Atomization free energy at 298.15 K (kcal/mol): -1482.518877914