Molecule SMILES: OC12C3CC1CC23C#C
Rotational constants A, B, C (GHz): 2.78804, 1.5213, 1.2851
Dipole moment mu (Debye): 2.0789
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1035.8472
Zero-point vibrational energy (Hartree): 0.135198
Internal energy at 0 K (Hartree): -384.600182
Internal energy at 298.15 K (Hartree): -384.592328
Enthalpy at 298.15 K (Hartree): -384.591383
Free energy at 298.15 K (Hartree): -384.632103
Heat capacity at 298.15 K (cal/mol K): 31.443
Atomization energy at 0 K (kcal/mol): -1731.4498156871
Atomization energy at 298.15 K (kcal/mol): -1741.6317767211
Atomization enthalpy at 298.15 K (kcal/mol): -1751.11406522
Atomization free energy at 298.15 K (kcal/mol): -1615.596594071