Molecule SMILES: CC1OC2(CO)CC12C
Rotational constants A, B, C (GHz): 2.53232, 1.27237, 1.01159
Dipole moment mu (Debye): 2.398
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1273.4624
Zero-point vibrational energy (Hartree): 0.180339
Internal energy at 0 K (Hartree): -424.191667
Internal energy at 298.15 K (Hartree): -424.181853
Enthalpy at 298.15 K (Hartree): -424.180908
Free energy at 298.15 K (Hartree): -424.226246
Heat capacity at 298.15 K (cal/mol K): 36.582
Atomization energy at 0 K (kcal/mol): -1965.2508839611
Atomization energy at 298.15 K (kcal/mol): -1977.7565108221
Atomization enthalpy at 298.15 K (kcal/mol): -1989.610783341
Atomization free energy at 298.15 K (kcal/mol): -1824.067634051