Molecule SMILES: CC1(C=C(CO1)C#C)C
Rotational constants A, B, C (GHz): 3.65799, 1.00938, 0.95974
Dipole moment mu (Debye): 1.1028
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.206
Electronic spatial extent r2 (Bohr^2): 1318.8718
Zero-point vibrational energy (Hartree): 0.156495
Internal energy at 0 K (Hartree): -385.876328
Internal energy at 298.15 K (Hartree): -385.866875
Enthalpy at 298.15 K (Hartree): -385.865931
Free energy at 298.15 K (Hartree): -385.910464
Heat capacity at 298.15 K (cal/mol K): 35.537
Atomization energy at 0 K (kcal/mol): -1904.3912960871
Atomization energy at 298.15 K (kcal/mol): -1915.346975718
Atomization enthalpy at 298.15 K (kcal/mol): -1926.015883736
Atomization free energy at 298.15 K (kcal/mol): -1776.557045134