Molecule SMILES: OC1CN2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.02056, 1.83085, 1.50801
Dipole moment mu (Debye): 0.921
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 913.1573
Zero-point vibrational energy (Hartree): 0.15049
Internal energy at 0 K (Hartree): -401.924211
Internal energy at 298.15 K (Hartree): -401.917394
Enthalpy at 298.15 K (Hartree): -401.91645
Free energy at 298.15 K (Hartree): -401.955047
Heat capacity at 298.15 K (cal/mol K): 28.376
Atomization energy at 0 K (kcal/mol): -1785.83413819
Atomization energy at 298.15 K (kcal/mol): -1797.5547512921
Atomization enthalpy at 298.15 K (kcal/mol): -1807.630663305
Atomization free energy at 298.15 K (kcal/mol): -1662.306481504