Molecule SMILES: O=C1CC2(CC3CC23)C1
Rotational constants A, B, C (GHz): 4.34376, 1.08054, 1.0263
Dipole moment mu (Debye): 3.0017
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1205.3093
Zero-point vibrational energy (Hartree): 0.158605
Internal energy at 0 K (Hartree): -385.867747
Internal energy at 298.15 K (Hartree): -385.85991
Enthalpy at 298.15 K (Hartree): -385.858966
Free energy at 298.15 K (Hartree): -385.900712
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1899.0066413581
Atomization energy at 298.15 K (kcal/mol): -1910.976375533
Atomization enthalpy at 298.15 K (kcal/mol): -1921.645283551
Atomization free energy at 298.15 K (kcal/mol): -1770.4375773661