Molecule SMILES: CC1=C(CO)CC2CC12
Rotational constants A, B, C (GHz): 2.37939, 1.37233, 1.02165
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1247.8463
Zero-point vibrational energy (Hartree): 0.182867
Internal energy at 0 K (Hartree): -387.092658
Internal energy at 298.15 K (Hartree): -387.083639
Enthalpy at 298.15 K (Hartree): -387.082695
Free energy at 298.15 K (Hartree): -387.126377
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -2039.797698143
Atomization energy at 298.15 K (kcal/mol): -2052.8028221681
Atomization enthalpy at 298.15 K (kcal/mol): -2064.657722196
Atomization free energy at 298.15 K (kcal/mol): -1898.330814165