Molecule SMILES: CC1OC2(CC#C)CC12
Rotational constants A, B, C (GHz): 4.76126, 0.96414, 0.89145
Dipole moment mu (Debye): 1.2564
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1346.2258
Zero-point vibrational energy (Hartree): 0.156949
Internal energy at 0 K (Hartree): -385.820684
Internal energy at 298.15 K (Hartree): -385.811687
Enthalpy at 298.15 K (Hartree): -385.810742
Free energy at 298.15 K (Hartree): -385.854435
Heat capacity at 298.15 K (cal/mol K): 34.247
Atomization energy at 0 K (kcal/mol): -1869.4741852911
Atomization energy at 298.15 K (kcal/mol): -1880.716009026
Atomization enthalpy at 298.15 K (kcal/mol): -1891.384289535
Atomization free energy at 298.15 K (kcal/mol): -1741.398343373