Molecule SMILES: O=C1CC2C3CC1CC23
Rotational constants A, B, C (GHz): 2.90584, 1.7325, 1.52949
Dipole moment mu (Debye): 3.0726
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 943.0637
Zero-point vibrational energy (Hartree): 0.163046
Internal energy at 0 K (Hartree): -385.932911
Internal energy at 298.15 K (Hartree): -385.926197
Enthalpy at 298.15 K (Hartree): -385.925253
Free energy at 298.15 K (Hartree): -385.96392
Heat capacity at 298.15 K (cal/mol K): 28.029
Atomization energy at 0 K (kcal/mol): -1939.897637834
Atomization energy at 298.15 K (kcal/mol): -1952.572064616
Atomization enthalpy at 298.15 K (kcal/mol): -1963.240972634
Atomization free energy at 298.15 K (kcal/mol): -1810.101166238