Molecule SMILES: OC1(CC1C#C)C1CO1
Rotational constants A, B, C (GHz): 4.02541, 1.04572, 0.96356
Dipole moment mu (Debye): 0.667
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1238.0934
Zero-point vibrational energy (Hartree): 0.13282
Internal energy at 0 K (Hartree): -421.749294
Internal energy at 298.15 K (Hartree): -421.740268
Enthalpy at 298.15 K (Hartree): -421.739324
Free energy at 298.15 K (Hartree): -421.783042
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1688.3430849321
Atomization energy at 298.15 K (kcal/mol): -1697.788977909
Atomization enthalpy at 298.15 K (kcal/mol): -1707.271893917
Atomization free energy at 298.15 K (kcal/mol): -1573.3802985871