Molecule SMILES: CCOC1CC(O)C=C1
Rotational constants A, B, C (GHz): 2.91444, 1.03842, 0.95115
Dipole moment mu (Debye): 2.4671
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1368.5433
Zero-point vibrational energy (Hartree): 0.18232
Internal energy at 0 K (Hartree): -424.228303
Internal energy at 298.15 K (Hartree): -424.218957
Enthalpy at 298.15 K (Hartree): -424.218013
Free energy at 298.15 K (Hartree): -424.26321
Heat capacity at 298.15 K (cal/mol K): 34.763
Atomization energy at 0 K (kcal/mol): -1988.2403036851
Atomization energy at 298.15 K (kcal/mol): -2001.0396047581
Atomization enthalpy at 298.15 K (kcal/mol): -2012.894504786
Atomization free energy at 298.15 K (kcal/mol): -1847.262876727