Molecule SMILES: OC12CC1N1CC1C=C2
Rotational constants A, B, C (GHz): 3.16027, 1.62848, 1.29495
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 997.6322
Zero-point vibrational energy (Hartree): 0.148661
Internal energy at 0 K (Hartree): -401.905763
Internal energy at 298.15 K (Hartree): -401.898344
Enthalpy at 298.15 K (Hartree): -401.8974
Free energy at 298.15 K (Hartree): -401.937109
Heat capacity at 298.15 K (cal/mol K): 30.482
Atomization energy at 0 K (kcal/mol): -1774.257852158
Atomization energy at 298.15 K (kcal/mol): -1785.6007048421
Atomization enthalpy at 298.15 K (kcal/mol): -1795.676616855
Atomization free energy at 298.15 K (kcal/mol): -1651.050225062