Molecule SMILES: CC1OC1COCC#C
Rotational constants A, B, C (GHz): 5.95447, 0.59714, 0.5675
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1936.8872
Zero-point vibrational energy (Hartree): 0.155181
Internal energy at 0 K (Hartree): -422.953211
Internal energy at 298.15 K (Hartree): -422.942979
Enthalpy at 298.15 K (Hartree): -422.942035
Free energy at 298.15 K (Hartree): -422.989788
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1815.9602177711
Atomization energy at 298.15 K (kcal/mol): -1826.4264403821
Atomization enthalpy at 298.15 K (kcal/mol): -1837.0953484
Atomization free energy at 298.15 K (kcal/mol): -1689.401692615