Molecule SMILES: COC1CC(O)C=C1
Rotational constants A, B, C (GHz): 3.48923, 1.58931, 1.45536
Dipole moment mu (Debye): 2.4911
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 953.4529
Zero-point vibrational energy (Hartree): 0.15411
Internal energy at 0 K (Hartree): -384.934488
Internal energy at 298.15 K (Hartree): -384.926495
Enthalpy at 298.15 K (Hartree): -384.925551
Free energy at 298.15 K (Hartree): -384.967145
Heat capacity at 298.15 K (cal/mol K): 29.781
Atomization energy at 0 K (kcal/mol): -1708.059417712
Atomization energy at 298.15 K (kcal/mol): -1719.041452721
Atomization enthalpy at 298.15 K (kcal/mol): -1729.117992243
Atomization free energy at 298.15 K (kcal/mol): -1588.168175681