Molecule SMILES: C1CC(C1)(C#CCO)O
Rotational constants A, B, C (GHz): 3.08398, 0.78492, 0.72304
Dipole moment mu (Debye): 0.9417
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1634.8245
Zero-point vibrational energy (Hartree): 0.157324
Internal energy at 0 K (Hartree): -422.975386
Internal energy at 298.15 K (Hartree): -422.965386
Enthalpy at 298.15 K (Hartree): -422.964441
Free energy at 298.15 K (Hartree): -423.011647
Heat capacity at 298.15 K (cal/mol K): 35.83
Atomization energy at 0 K (kcal/mol): -1829.8752298461
Atomization energy at 298.15 K (kcal/mol): -1840.4870345451
Atomization enthalpy at 298.15 K (kcal/mol): -1851.155315054
Atomization free energy at 298.15 K (kcal/mol): -1703.118411846