Molecule SMILES: O=CC12CC3C(CN13)C2
Rotational constants A, B, C (GHz): 3.3294, 1.50093, 1.39795
Dipole moment mu (Debye): 2.8171
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2102
Electronic spatial extent r2 (Bohr^2): 980.9837
Zero-point vibrational energy (Hartree): 0.149522
Internal energy at 0 K (Hartree): -401.902907
Internal energy at 298.15 K (Hartree): -401.895965
Enthalpy at 298.15 K (Hartree): -401.895021
Free energy at 298.15 K (Hartree): -401.934518
Heat capacity at 298.15 K (cal/mol K): 27.822
Atomization energy at 0 K (kcal/mol): -1772.4656864541
Atomization energy at 298.15 K (kcal/mol): -1784.1078609311
Atomization enthalpy at 298.15 K (kcal/mol): -1794.183772944
Atomization free energy at 298.15 K (kcal/mol): -1649.4243492431