Molecule SMILES: O=CC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.48295, 1.51847, 1.23968
Dipole moment mu (Debye): 2.7667
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1088.8904
Zero-point vibrational energy (Hartree): 0.158826
Internal energy at 0 K (Hartree): -385.826947
Internal energy at 298.15 K (Hartree): -385.818921
Enthalpy at 298.15 K (Hartree): -385.817976
Free energy at 298.15 K (Hartree): -385.859808
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1873.4042741581
Atomization energy at 298.15 K (kcal/mol): -1885.2554091321
Atomization enthalpy at 298.15 K (kcal/mol): -1895.923689641
Atomization free energy at 298.15 K (kcal/mol): -1744.76994923