Molecule SMILES: O=CC1C2CN3CC2C13
Rotational constants A, B, C (GHz): 4.04264, 1.38459, 1.30179
Dipole moment mu (Debye): 3.1279
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1006.8009
Zero-point vibrational energy (Hartree): 0.149773
Internal energy at 0 K (Hartree): -401.890323
Internal energy at 298.15 K (Hartree): -401.883519
Enthalpy at 298.15 K (Hartree): -401.882575
Free energy at 298.15 K (Hartree): -401.921717
Heat capacity at 298.15 K (cal/mol K): 27.298
Atomization energy at 0 K (kcal/mol): -1764.5691131981
Atomization energy at 298.15 K (kcal/mol): -1776.297883917
Atomization enthalpy at 298.15 K (kcal/mol): -1786.37379593
Atomization free energy at 298.15 K (kcal/mol): -1641.391606534