Molecule SMILES: OC12CC1(CC#C)CC2
Rotational constants A, B, C (GHz): 3.30219, 1.07496, 0.95332
Dipole moment mu (Debye): 1.4226
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1283.648
Zero-point vibrational energy (Hartree): 0.157273
Internal energy at 0 K (Hartree): -385.825237
Internal energy at 298.15 K (Hartree): -385.816111
Enthalpy at 298.15 K (Hartree): -385.815167
Free energy at 298.15 K (Hartree): -385.85923
Heat capacity at 298.15 K (cal/mol K): 34.855
Atomization energy at 0 K (kcal/mol): -1872.3312337681
Atomization energy at 298.15 K (kcal/mol): -1883.492108842
Atomization enthalpy at 298.15 K (kcal/mol): -1894.16101686
Atomization free energy at 298.15 K (kcal/mol): -1744.4072490281