Molecule SMILES: OC1CC2=CCN3C1C23
Rotational constants A, B, C (GHz): 2.70222, 1.8543, 1.83559
Dipole moment mu (Debye): 2.6283
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 876.432
Zero-point vibrational energy (Hartree): 0.149806
Internal energy at 0 K (Hartree): -401.87923
Internal energy at 298.15 K (Hartree): -401.872369
Enthalpy at 298.15 K (Hartree): -401.871425
Free energy at 298.15 K (Hartree): -401.910041
Heat capacity at 298.15 K (cal/mol K): 28.562
Atomization energy at 0 K (kcal/mol): -1757.6081558611
Atomization energy at 298.15 K (kcal/mol): -1769.3011585671
Atomization enthalpy at 298.15 K (kcal/mol): -1779.37707058
Atomization free energy at 298.15 K (kcal/mol): -1634.0648114501