Molecule SMILES: Cc1cnn2c1CC=C2
Rotational constants A, B, C (GHz): 3.26427, 1.63623, 1.10479
Dipole moment mu (Debye): 2.6886
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1071.0448
Zero-point vibrational energy (Hartree): 0.138389
Internal energy at 0 K (Hartree): -380.90604
Internal energy at 298.15 K (Hartree): -380.898567
Enthalpy at 298.15 K (Hartree): -380.897623
Free energy at 298.15 K (Hartree): -380.938551
Heat capacity at 298.15 K (cal/mol K): 28.356
Atomization energy at 0 K (kcal/mol): -1762.5033535701
Atomization energy at 298.15 K (kcal/mol): -1772.9237680241
Atomization enthalpy at 298.15 K (kcal/mol): -1782.406684032
Atomization free energy at 298.15 K (kcal/mol): -1646.6601720981