Molecule SMILES: CC(O)C1CC1C1CO1
Rotational constants A, B, C (GHz): 2.86085, 1.08338, 0.96524
Dipole moment mu (Debye): 2.4794
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1333.2234
Zero-point vibrational energy (Hartree): 0.180935
Internal energy at 0 K (Hartree): -424.187541
Internal energy at 298.15 K (Hartree): -424.177875
Enthalpy at 298.15 K (Hartree): -424.17693
Free energy at 298.15 K (Hartree): -424.222398
Heat capacity at 298.15 K (cal/mol K): 35.872
Atomization energy at 0 K (kcal/mol): -1962.6617818271
Atomization energy at 298.15 K (kcal/mol): -1975.26028002
Atomization enthalpy at 298.15 K (kcal/mol): -1987.114552539
Atomization free energy at 298.15 K (kcal/mol): -1821.6529794191