Molecule SMILES: OC1CN2C3CC=C1C23
Rotational constants A, B, C (GHz): 3.16922, 1.74118, 1.3904
Dipole moment mu (Debye): 0.8044
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 950.695
Zero-point vibrational energy (Hartree): 0.149518
Internal energy at 0 K (Hartree): -401.877772
Internal energy at 298.15 K (Hartree): -401.870723
Enthalpy at 298.15 K (Hartree): -401.869778
Free energy at 298.15 K (Hartree): -401.908829
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1756.693247739
Atomization energy at 298.15 K (kcal/mol): -1768.268278753
Atomization enthalpy at 298.15 K (kcal/mol): -1778.343563257
Atomization free energy at 298.15 K (kcal/mol): -1633.304270542