Molecule SMILES: COC1(C)OCC=C1
Rotational constants A, B, C (GHz): 3.47017, 1.74257, 1.61871
Dipole moment mu (Debye): 0.7881
Isotropic polarizability alpha (Bohr^3): 69.38
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 904.6323
Zero-point vibrational energy (Hartree): 0.152315
Internal energy at 0 K (Hartree): -384.941654
Internal energy at 298.15 K (Hartree): -384.933417
Enthalpy at 298.15 K (Hartree): -384.932473
Free energy at 298.15 K (Hartree): -384.974085
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1712.5561472061
Atomization energy at 298.15 K (kcal/mol): -1723.385070019
Atomization enthalpy at 298.15 K (kcal/mol): -1733.461609541
Atomization free energy at 298.15 K (kcal/mol): -1592.523088141