Molecule SMILES: CC1CC2(CO)OC12C
Rotational constants A, B, C (GHz): 2.70745, 1.22647, 1.00617
Dipole moment mu (Debye): 2.1445
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1279.2257
Zero-point vibrational energy (Hartree): 0.180246
Internal energy at 0 K (Hartree): -424.200836
Internal energy at 298.15 K (Hartree): -424.191015
Enthalpy at 298.15 K (Hartree): -424.190071
Free energy at 298.15 K (Hartree): -424.235372
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -1971.0045139821
Atomization energy at 298.15 K (kcal/mol): -1983.5057482801
Atomization enthalpy at 298.15 K (kcal/mol): -1995.360648308
Atomization free energy at 298.15 K (kcal/mol): -1829.794281185