Molecule SMILES: O=C1C2C3CC1CC23
Rotational constants A, B, C (GHz): 3.59712, 2.30234, 2.1905
Dipole moment mu (Debye): 3.2459
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 715.6423
Zero-point vibrational energy (Hartree): 0.134229
Internal energy at 0 K (Hartree): -346.634534
Internal energy at 298.15 K (Hartree): -346.62893
Enthalpy at 298.15 K (Hartree): -346.627986
Free energy at 298.15 K (Hartree): -346.664011
Heat capacity at 298.15 K (cal/mol K): 23.406
Atomization energy at 0 K (kcal/mol): -1656.854055803
Atomization energy at 298.15 K (kcal/mol): -1667.5587318341
Atomization enthalpy at 298.15 K (kcal/mol): -1676.449279346
Atomization free energy at 298.15 K (kcal/mol): -1548.594320596