Molecule SMILES: CCC#CC1(COC1)O
Rotational constants A, B, C (GHz): 3.29236, 0.75968, 0.70973
Dipole moment mu (Debye): 3.1766
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1687.7046
Zero-point vibrational energy (Hartree): 0.156741
Internal energy at 0 K (Hartree): -422.974267
Internal energy at 298.15 K (Hartree): -422.964068
Enthalpy at 298.15 K (Hartree): -422.963124
Free energy at 298.15 K (Hartree): -423.012163
Heat capacity at 298.15 K (cal/mol K): 35.422
Atomization energy at 0 K (kcal/mol): -1829.1730472751
Atomization energy at 298.15 K (kcal/mol): -1839.6599776831
Atomization enthalpy at 298.15 K (kcal/mol): -1850.328885701
Atomization free energy at 298.15 K (kcal/mol): -1703.44220649