Molecule SMILES: OC1C=CCOC1C#C
Rotational constants A, B, C (GHz): 2.91267, 1.41848, 1.07974
Dipole moment mu (Debye): 2.0707
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1116.2722
Zero-point vibrational energy (Hartree): 0.135144
Internal energy at 0 K (Hartree): -421.782958
Internal energy at 298.15 K (Hartree): -421.774557
Enthalpy at 298.15 K (Hartree): -421.773613
Free energy at 298.15 K (Hartree): -421.815795
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1709.4675479081
Atomization energy at 298.15 K (kcal/mol): -1719.3056340101
Atomization enthalpy at 298.15 K (kcal/mol): -1728.788550018
Atomization free energy at 298.15 K (kcal/mol): -1593.9331008641