Molecule SMILES: CC1OCC(C)(O)C=C1
Rotational constants A, B, C (GHz): 3.2424, 1.18823, 1.09541
Dipole moment mu (Debye): 1.8706
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1228.3993
Zero-point vibrational energy (Hartree): 0.181624
Internal energy at 0 K (Hartree): -424.240888
Internal energy at 298.15 K (Hartree): -424.231703
Enthalpy at 298.15 K (Hartree): -424.230758
Free energy at 298.15 K (Hartree): -424.274207
Heat capacity at 298.15 K (cal/mol K): 35.923
Atomization energy at 0 K (kcal/mol): -1996.1375044501
Atomization energy at 298.15 K (kcal/mol): -2009.0378344721
Atomization enthalpy at 298.15 K (kcal/mol): -2020.892106991
Atomization free energy at 298.15 K (kcal/mol): -1854.1635932