Molecule SMILES: CC1C2COC12C#C
Rotational constants A, B, C (GHz): 3.49142, 1.77397, 1.45876
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 907.0782
Zero-point vibrational energy (Hartree): 0.128963
Internal energy at 0 K (Hartree): -346.526695
Internal energy at 298.15 K (Hartree): -346.519022
Enthalpy at 298.15 K (Hartree): -346.518077
Free energy at 298.15 K (Hartree): -346.558329
Heat capacity at 298.15 K (cal/mol K): 29.178
Atomization energy at 0 K (kcal/mol): -1589.1841127521
Atomization energy at 298.15 K (kcal/mol): -1598.5904726621
Atomization enthalpy at 298.15 K (kcal/mol): -1607.480392665
Atomization free energy at 298.15 K (kcal/mol): -1482.2779144581