Molecule SMILES: O=CCC1COC1C#C
Rotational constants A, B, C (GHz): 2.72998, 1.01574, 0.79846
Dipole moment mu (Debye): 0.9845
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1388.1519
Zero-point vibrational energy (Hartree): 0.133041
Internal energy at 0 K (Hartree): -421.771164
Internal energy at 298.15 K (Hartree): -421.761864
Enthalpy at 298.15 K (Hartree): -421.76092
Free energy at 298.15 K (Hartree): -421.8071
Heat capacity at 298.15 K (cal/mol K): 32.318
Atomization energy at 0 K (kcal/mol): -1702.0667067621
Atomization energy at 298.15 K (kcal/mol): -1711.3406622731
Atomization enthalpy at 298.15 K (kcal/mol): -1720.823578281
Atomization free energy at 298.15 K (kcal/mol): -1588.4769101091