Molecule SMILES: CC1C2COC1C2C#C
Rotational constants A, B, C (GHz): 3.00662, 1.35323, 1.15326
Dipole moment mu (Debye): 1.2692
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1127.9565
Zero-point vibrational energy (Hartree): 0.159415
Internal energy at 0 K (Hartree): -385.835114
Internal energy at 298.15 K (Hartree): -385.827026
Enthalpy at 298.15 K (Hartree): -385.826082
Free energy at 298.15 K (Hartree): -385.86738
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1878.529140161
Atomization energy at 298.15 K (kcal/mol): -1890.341369577
Atomization enthalpy at 298.15 K (kcal/mol): -1901.010277595
Atomization free energy at 298.15 K (kcal/mol): -1749.5214473781