Molecule SMILES: OC1C2C3N2CC=C13
Rotational constants A, B, C (GHz): 3.92131, 2.35036, 1.96033
Dipole moment mu (Debye): 1.8734
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2103
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 716.0185
Zero-point vibrational energy (Hartree): 0.118976
Internal energy at 0 K (Hartree): -362.529398
Internal energy at 298.15 K (Hartree): -362.522984
Enthalpy at 298.15 K (Hartree): -362.52204
Free energy at 298.15 K (Hartree): -362.559718
Heat capacity at 298.15 K (cal/mol K): 25.262
Atomization energy at 0 K (kcal/mol): -1442.2760982351
Atomization energy at 298.15 K (kcal/mol): -1451.5833117231
Atomization enthalpy at 298.15 K (kcal/mol): -1459.88086323
Atomization free energy at 298.15 K (kcal/mol): -1340.922727082