Molecule SMILES: C1CC=C(COC1)CO
Rotational constants A, B, C (GHz): 2.93184, 1.1017, 0.86371
Dipole moment mu (Debye): 1.2461
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1373.891
Zero-point vibrational energy (Hartree): 0.18369
Internal energy at 0 K (Hartree): -424.221102
Internal energy at 298.15 K (Hartree): -424.212178
Enthalpy at 298.15 K (Hartree): -424.211234
Free energy at 298.15 K (Hartree): -424.255016
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1983.721611376
Atomization energy at 298.15 K (kcal/mol): -1996.785721247
Atomization enthalpy at 298.15 K (kcal/mol): -2008.640621275
Atomization free energy at 298.15 K (kcal/mol): -1842.121067981