Molecule SMILES: CC1C2COCC12O
Rotational constants A, B, C (GHz): 2.5921, 2.26418, 1.73673
Dipole moment mu (Debye): 1.507
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 850.6599
Zero-point vibrational energy (Hartree): 0.154063
Internal energy at 0 K (Hartree): -384.92671
Internal energy at 298.15 K (Hartree): -384.918963
Enthalpy at 298.15 K (Hartree): -384.918018
Free energy at 298.15 K (Hartree): -384.958207
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1703.1786527101
Atomization energy at 298.15 K (kcal/mol): -1714.3150549331
Atomization enthalpy at 298.15 K (kcal/mol): -1724.390966946
Atomization free energy at 298.15 K (kcal/mol): -1582.5595002391