Molecule SMILES: C1C2C3C4CC=C3C1N24
Rotational constants A, B, C (GHz): 3.87639, 1.95939, 1.68585
Dipole moment mu (Debye): 0.6477
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1681
Electronic spatial extent r2 (Bohr^2): 844.172
Zero-point vibrational energy (Hartree): 0.150656
Internal energy at 0 K (Hartree): -364.689059
Internal energy at 298.15 K (Hartree): -364.68321
Enthalpy at 298.15 K (Hartree): -364.682266
Free energy at 298.15 K (Hartree): -364.718711
Heat capacity at 298.15 K (cal/mol K): 26.024
Atomization energy at 0 K (kcal/mol): -1774.949994585
Atomization energy at 298.15 K (kcal/mol): -1787.2786639081
Atomization enthalpy at 298.15 K (kcal/mol): -1797.354575921
Atomization free energy at 298.15 K (kcal/mol): -1650.9353909151