Molecule SMILES: CC1OC2(CO)CC1C2
Rotational constants A, B, C (GHz): 2.73676, 1.39813, 1.15332
Dipole moment mu (Debye): 2.3981
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0832
HOMO-LUMO gap (Hartree): 0.3281
Electronic spatial extent r2 (Bohr^2): 1157.0267
Zero-point vibrational energy (Hartree): 0.183248
Internal energy at 0 K (Hartree): -424.210318
Internal energy at 298.15 K (Hartree): -424.201883
Enthalpy at 298.15 K (Hartree): -424.200939
Free energy at 298.15 K (Hartree): -424.243054
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1976.95455432
Atomization energy at 298.15 K (kcal/mol): -1990.3255160921
Atomization enthalpy at 298.15 K (kcal/mol): -2002.18041612
Atomization free energy at 298.15 K (kcal/mol): -1834.614805323