Molecule SMILES: COC1OC(C)C=C1C
Rotational constants A, B, C (GHz): 1.94396, 1.60034, 1.01713
Dipole moment mu (Debye): 0.8161
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1269.9671
Zero-point vibrational energy (Hartree): 0.180649
Internal energy at 0 K (Hartree): -424.241023
Internal energy at 298.15 K (Hartree): -424.23114
Enthalpy at 298.15 K (Hartree): -424.230196
Free energy at 298.15 K (Hartree): -424.275939
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1996.222218165
Atomization energy at 298.15 K (kcal/mol): -2008.684546905
Atomization enthalpy at 298.15 K (kcal/mol): -2020.539446933
Atomization free energy at 298.15 K (kcal/mol): -1855.250438788