Molecule SMILES: CC1=CCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.42224, 1.7463, 1.02752
Dipole moment mu (Debye): 6.1775
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.17
Electronic spatial extent r2 (Bohr^2): 1097.6592
Zero-point vibrational energy (Hartree): 0.111833
Internal energy at 0 K (Hartree): -457.818642
Internal energy at 298.15 K (Hartree): -457.8104
Enthalpy at 298.15 K (Hartree): -457.809456
Free energy at 298.15 K (Hartree): -457.852172
Heat capacity at 298.15 K (cal/mol K): 29.393
Atomization energy at 0 K (kcal/mol): -1595.5263462151
Atomization energy at 298.15 K (kcal/mol): -1603.686473251
Atomization enthalpy at 298.15 K (kcal/mol): -1611.9833972491
Atomization free energy at 298.15 K (kcal/mol): -1493.541701008