Molecule SMILES: CC1OC2C(O)C2C1C
Rotational constants A, B, C (GHz): 2.27188, 1.6178, 1.39774
Dipole moment mu (Debye): 1.9165
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1069.8824
Zero-point vibrational energy (Hartree): 0.182842
Internal energy at 0 K (Hartree): -424.212274
Internal energy at 298.15 K (Hartree): -424.203628
Enthalpy at 298.15 K (Hartree): -424.202684
Free energy at 298.15 K (Hartree): -424.245273
Heat capacity at 298.15 K (cal/mol K): 34.246
Atomization energy at 0 K (kcal/mol): -1978.181961924
Atomization energy at 298.15 K (kcal/mol): -1991.420519297
Atomization enthalpy at 298.15 K (kcal/mol): -2003.275419325
Atomization free energy at 298.15 K (kcal/mol): -1836.0072477941