Molecule SMILES: CC1CC2C3C1CC23O
Rotational constants A, B, C (GHz): 3.7214, 1.3001, 1.19746
Dipole moment mu (Debye): 1.2451
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1121.8435
Zero-point vibrational energy (Hartree): 0.183801
Internal energy at 0 K (Hartree): -387.075604
Internal energy at 298.15 K (Hartree): -387.067594
Enthalpy at 298.15 K (Hartree): -387.06665
Free energy at 298.15 K (Hartree): -387.107548
Heat capacity at 298.15 K (cal/mol K): 32.801
Atomization energy at 0 K (kcal/mol): -2029.0961596571
Atomization energy at 298.15 K (kcal/mol): -2042.7344402631
Atomization enthalpy at 298.15 K (kcal/mol): -2054.589340291
Atomization free energy at 298.15 K (kcal/mol): -1886.5154472041