Molecule SMILES: C1CC=C(C1)CO
Rotational constants A, B, C (GHz): 6.05065, 1.75161, 1.41225
Dipole moment mu (Debye): 1.485
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 867.9257
Zero-point vibrational energy (Hartree): 0.149139
Internal energy at 0 K (Hartree): -309.729139
Internal energy at 298.15 K (Hartree): -309.721815
Enthalpy at 298.15 K (Hartree): -309.720871
Free energy at 298.15 K (Hartree): -309.760654
Heat capacity at 298.15 K (cal/mol K): 26.54
Atomization energy at 0 K (kcal/mol): -1619.724975782
Atomization energy at 298.15 K (kcal/mol): -1630.238261568
Atomization enthalpy at 298.15 K (kcal/mol): -1639.722432594
Atomization free energy at 298.15 K (kcal/mol): -1508.50026055