Molecule SMILES: CC1CN2C=C(C)C=C12
Rotational constants A, B, C (GHz): 4.4276, 1.07943, 0.91991
Dipole moment mu (Debye): 1.8221
Isotropic polarizability alpha (Bohr^3): 89.37
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1334.9637
Zero-point vibrational energy (Hartree): 0.171721
Internal energy at 0 K (Hartree): -366.026261
Internal energy at 298.15 K (Hartree): -366.017441
Enthalpy at 298.15 K (Hartree): -366.016496
Free energy at 298.15 K (Hartree): -366.060158
Heat capacity at 298.15 K (cal/mol K): 32.842
Atomization energy at 0 K (kcal/mol): -1986.204664489
Atomization energy at 298.15 K (kcal/mol): -1998.4461100611
Atomization enthalpy at 298.15 K (kcal/mol): -2009.707386575
Atomization free energy at 298.15 K (kcal/mol): -1851.482874752