Molecule SMILES: OC1CC23NC12CC=C3
Rotational constants A, B, C (GHz): 3.50038, 1.49863, 1.32386
Dipole moment mu (Debye): 2.6911
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 999.146
Zero-point vibrational energy (Hartree): 0.149706
Internal energy at 0 K (Hartree): -401.89748
Internal energy at 298.15 K (Hartree): -401.890333
Enthalpy at 298.15 K (Hartree): -401.889389
Free energy at 298.15 K (Hartree): -401.92867
Heat capacity at 298.15 K (cal/mol K): 29.539
Atomization energy at 0 K (kcal/mol): -1769.060195111
Atomization energy at 298.15 K (kcal/mol): -1780.5737302431
Atomization enthalpy at 298.15 K (kcal/mol): -1790.649642256
Atomization free energy at 298.15 K (kcal/mol): -1645.7546766111