Molecule SMILES: CC1CC2(CO)CC2O1
Rotational constants A, B, C (GHz): 3.19211, 1.11717, 0.94898
Dipole moment mu (Debye): 0.4882
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1307.8536
Zero-point vibrational energy (Hartree): 0.182321
Internal energy at 0 K (Hartree): -424.215363
Internal energy at 298.15 K (Hartree): -424.206341
Enthalpy at 298.15 K (Hartree): -424.205397
Free energy at 298.15 K (Hartree): -424.24915
Heat capacity at 298.15 K (cal/mol K): 34.57
Atomization energy at 0 K (kcal/mol): -1980.1203372251
Atomization energy at 298.15 K (kcal/mol): -1993.1229512141
Atomization enthalpy at 298.15 K (kcal/mol): -2004.977851242
Atomization free energy at 298.15 K (kcal/mol): -1838.440100187