Molecule SMILES: OC12C3CC1(CC23)C#C
Rotational constants A, B, C (GHz): 2.68906, 1.55372, 1.33602
Dipole moment mu (Debye): 1.2491
Isotropic polarizability alpha (Bohr^3): 79.68
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1017.3096
Zero-point vibrational energy (Hartree): 0.135239
Internal energy at 0 K (Hartree): -384.600268
Internal energy at 298.15 K (Hartree): -384.592475
Enthalpy at 298.15 K (Hartree): -384.591531
Free energy at 298.15 K (Hartree): -384.632127
Heat capacity at 298.15 K (cal/mol K): 31.42
Atomization energy at 0 K (kcal/mol): -1731.5037814611
Atomization energy at 298.15 K (kcal/mol): -1741.7240205441
Atomization enthalpy at 298.15 K (kcal/mol): -1751.206936552
Atomization free energy at 298.15 K (kcal/mol): -1615.611654287