Molecule SMILES: CC1C2OC1C(=C2)C#C
Rotational constants A, B, C (GHz): 4.00915, 1.12844, 1.04115
Dipole moment mu (Debye): 1.7307
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.1913
Electronic spatial extent r2 (Bohr^2): 1192.0667
Zero-point vibrational energy (Hartree): 0.135083
Internal energy at 0 K (Hartree): -384.616176
Internal energy at 298.15 K (Hartree): -384.608318
Enthalpy at 298.15 K (Hartree): -384.607374
Free energy at 298.15 K (Hartree): -384.648284
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1741.486194633
Atomization energy at 298.15 K (kcal/mol): -1751.665645631
Atomization enthalpy at 298.15 K (kcal/mol): -1761.148561639
Atomization free energy at 298.15 K (kcal/mol): -1625.7503172