Molecule SMILES: C1C=CCO1
Rotational constants A, B, C (GHz): 8.03792, 7.90647, 4.19499
Dipole moment mu (Debye): 1.5715
Isotropic polarizability alpha (Bohr^3): 43.73
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 336.0014
Zero-point vibrational energy (Hartree): 0.092218
Internal energy at 0 K (Hartree): -231.142581
Internal energy at 298.15 K (Hartree): -231.138099
Enthalpy at 298.15 K (Hartree): -231.137155
Free energy at 298.15 K (Hartree): -231.169932
Heat capacity at 298.15 K (cal/mol K): 15.461
Atomization energy at 0 K (kcal/mol): -1060.035893484
Atomization energy at 298.15 K (kcal/mol): -1066.999988366
Atomization enthalpy at 298.15 K (kcal/mol): -1072.92743838
Atomization free energy at 298.15 K (kcal/mol): -991.19439113