Molecule SMILES: CC1=CCC2(OC12)C#C
Rotational constants A, B, C (GHz): 3.95885, 1.14549, 1.02508
Dipole moment mu (Debye): 1.9062
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1200.816
Zero-point vibrational energy (Hartree): 0.134146
Internal energy at 0 K (Hartree): -384.651004
Internal energy at 298.15 K (Hartree): -384.642668
Enthalpy at 298.15 K (Hartree): -384.641723
Free energy at 298.15 K (Hartree): -384.683616
Heat capacity at 298.15 K (cal/mol K): 32.102
Atomization energy at 0 K (kcal/mol): -1763.3410780851
Atomization energy at 298.15 K (kcal/mol): -1773.2205797811
Atomization enthalpy at 298.15 K (kcal/mol): -1782.70286828
Atomization free energy at 298.15 K (kcal/mol): -1647.921465188