Molecule SMILES: O=CC12CC3(CN3)C1O2
Rotational constants A, B, C (GHz): 4.81617, 1.04366, 0.99438
Dipole moment mu (Debye): 4.5282
Isotropic polarizability alpha (Bohr^3): 71.69
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1191.363
Zero-point vibrational energy (Hartree): 0.122781
Internal energy at 0 K (Hartree): -437.814056
Internal energy at 298.15 K (Hartree): -437.806179
Enthalpy at 298.15 K (Hartree): -437.805234
Free energy at 298.15 K (Hartree): -437.846767
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1580.3776514461
Atomization energy at 298.15 K (kcal/mol): -1589.6553720111
Atomization enthalpy at 298.15 K (kcal/mol): -1598.544664505
Atomization free energy at 298.15 K (kcal/mol): -1471.1415122351