Molecule SMILES: CC#CC1(CCC1)O
Rotational constants A, B, C (GHz): 3.53908, 1.24304, 1.08455
Dipole moment mu (Debye): 1.7995
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1176.9192
Zero-point vibrational energy (Hartree): 0.151876
Internal energy at 0 K (Hartree): -347.77033
Internal energy at 298.15 K (Hartree): -347.761184
Enthalpy at 298.15 K (Hartree): -347.76024
Free energy at 298.15 K (Hartree): -347.805549
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1741.724648053
Atomization energy at 298.15 K (kcal/mol): -1751.9837926941
Atomization enthalpy at 298.15 K (kcal/mol): -1762.060332216
Atomization free energy at 298.15 K (kcal/mol): -1623.697107752