Molecule SMILES: CC12C3N1C1CC2C3=C1
Rotational constants A, B, C (GHz): 3.02698, 2.07351, 1.90182
Dipole moment mu (Debye): 0.1098
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 835.1474
Zero-point vibrational energy (Hartree): 0.147975
Internal energy at 0 K (Hartree): -364.687295
Internal energy at 298.15 K (Hartree): -364.68053
Enthalpy at 298.15 K (Hartree): -364.679586
Free energy at 298.15 K (Hartree): -364.717706
Heat capacity at 298.15 K (cal/mol K): 28.762
Atomization energy at 0 K (kcal/mol): -1773.843068709
Atomization energy at 298.15 K (kcal/mol): -1785.596939788
Atomization enthalpy at 298.15 K (kcal/mol): -1795.672851801
Atomization free energy at 298.15 K (kcal/mol): -1650.30474437