Molecule SMILES: C1CC(=O)C2=C1COC2
Rotational constants A, B, C (GHz): 2.96482, 1.50668, 1.02436
Dipole moment mu (Debye): 3.4421
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.1975
Electronic spatial extent r2 (Bohr^2): 1120.069
Zero-point vibrational energy (Hartree): 0.137477
Internal energy at 0 K (Hartree): -421.864108
Internal energy at 298.15 K (Hartree): -421.85649
Enthalpy at 298.15 K (Hartree): -421.855545
Free energy at 298.15 K (Hartree): -421.89674
Heat capacity at 298.15 K (cal/mol K): 28.214
Atomization energy at 0 K (kcal/mol): -1760.3899032581
Atomization energy at 298.15 K (kcal/mol): -1770.719328907
Atomization enthalpy at 298.15 K (kcal/mol): -1780.201617406
Atomization free energy at 298.15 K (kcal/mol): -1644.7268168691