Molecule SMILES: O=C1C2C3C2C2C3CC12
Rotational constants A, B, C (GHz): 2.95045, 2.07975, 1.60996
Dipole moment mu (Debye): 3.4271
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 859.1789
Zero-point vibrational energy (Hartree): 0.139011
Internal energy at 0 K (Hartree): -384.671617
Internal energy at 298.15 K (Hartree): -384.665619
Enthalpy at 298.15 K (Hartree): -384.664674
Free energy at 298.15 K (Hartree): -384.701761
Heat capacity at 298.15 K (cal/mol K): 25.68
Atomization energy at 0 K (kcal/mol): -1776.2759211021
Atomization energy at 298.15 K (kcal/mol): -1787.62253884
Atomization enthalpy at 298.15 K (kcal/mol): -1797.104827339
Atomization free energy at 298.15 K (kcal/mol): -1659.307615993