Molecule SMILES: OC12C3CC1C3C2C#C
Rotational constants A, B, C (GHz): 3.27073, 1.4182, 1.2133
Dipole moment mu (Debye): 1.47
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1053.2423
Zero-point vibrational energy (Hartree): 0.134876
Internal energy at 0 K (Hartree): -384.578593
Internal energy at 298.15 K (Hartree): -384.570864
Enthalpy at 298.15 K (Hartree): -384.56992
Free energy at 298.15 K (Hartree): -384.610492
Heat capacity at 298.15 K (cal/mol K): 30.895
Atomization energy at 0 K (kcal/mol): -1717.9025238861
Atomization energy at 298.15 K (kcal/mol): -1728.1629235451
Atomization enthalpy at 298.15 K (kcal/mol): -1737.645839553
Atomization free energy at 298.15 K (kcal/mol): -1602.0354970721