Molecule SMILES: CC1(C)C2COC12C#C
Rotational constants A, B, C (GHz): 2.21153, 1.68484, 1.20307
Dipole moment mu (Debye): 1.8761
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1108.5096
Zero-point vibrational energy (Hartree): 0.156512
Internal energy at 0 K (Hartree): -385.818997
Internal energy at 298.15 K (Hartree): -385.809856
Enthalpy at 298.15 K (Hartree): -385.808912
Free energy at 298.15 K (Hartree): -385.85215
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -1868.4155776081
Atomization energy at 298.15 K (kcal/mol): -1879.5670400471
Atomization enthalpy at 298.15 K (kcal/mol): -1890.235948065
Atomization free energy at 298.15 K (kcal/mol): -1739.9644853081