Molecule SMILES: C#CCOCC1(CC1)O
Rotational constants A, B, C (GHz): 4.46567, 0.70776, 0.68582
Dipole moment mu (Debye): 1.7203
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1680.8847
Zero-point vibrational energy (Hartree): 0.155792
Internal energy at 0 K (Hartree): -422.957148
Internal energy at 298.15 K (Hartree): -422.947243
Enthalpy at 298.15 K (Hartree): -422.946299
Free energy at 298.15 K (Hartree): -422.992827
Heat capacity at 298.15 K (cal/mol K): 36.108
Atomization energy at 0 K (kcal/mol): -1818.4307207041
Atomization energy at 298.15 K (kcal/mol): -1829.102138758
Atomization enthalpy at 298.15 K (kcal/mol): -1839.771046776
Atomization free energy at 298.15 K (kcal/mol): -1691.308692466