Molecule SMILES: O=CC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.43342, 1.58384, 1.23328
Dipole moment mu (Debye): 2.1856
Isotropic polarizability alpha (Bohr^3): 79.58
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 998.0607
Zero-point vibrational energy (Hartree): 0.135484
Internal energy at 0 K (Hartree): -384.596559
Internal energy at 298.15 K (Hartree): -384.589282
Enthalpy at 298.15 K (Hartree): -384.588338
Free energy at 298.15 K (Hartree): -384.628239
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1729.1763505801
Atomization energy at 298.15 K (kcal/mol): -1739.7203843071
Atomization enthalpy at 298.15 K (kcal/mol): -1749.203300315
Atomization free energy at 298.15 K (kcal/mol): -1613.1718992951