Molecule SMILES: C1C2C=C3CC4C3C1N24
Rotational constants A, B, C (GHz): 3.45753, 2.1344, 1.7999
Dipole moment mu (Debye): 0.6395
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 819.2134
Zero-point vibrational energy (Hartree): 0.150652
Internal energy at 0 K (Hartree): -364.677402
Internal energy at 298.15 K (Hartree): -364.671616
Enthalpy at 298.15 K (Hartree): -364.670672
Free energy at 298.15 K (Hartree): -364.706975
Heat capacity at 298.15 K (cal/mol K): 25.966
Atomization energy at 0 K (kcal/mol): -1767.635122172
Atomization energy at 298.15 K (kcal/mol): -1780.0033245621
Atomization enthalpy at 298.15 K (kcal/mol): -1790.079236575
Atomization free energy at 298.15 K (kcal/mol): -1643.5709452911