Molecule SMILES: CC(C#C)C1CC(O)C1
Rotational constants A, B, C (GHz): 3.19817, 0.90924, 0.75503
Dipole moment mu (Debye): 1.0934
Isotropic polarizability alpha (Bohr^3): 84.95
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1525.662
Zero-point vibrational energy (Hartree): 0.180355
Internal energy at 0 K (Hartree): -387.047724
Internal energy at 298.15 K (Hartree): -387.037752
Enthalpy at 298.15 K (Hartree): -387.036808
Free energy at 298.15 K (Hartree): -387.082734
Heat capacity at 298.15 K (cal/mol K): 37.441
Atomization energy at 0 K (kcal/mol): -2011.6012087371
Atomization energy at 298.15 K (kcal/mol): -2024.0083166851
Atomization enthalpy at 298.15 K (kcal/mol): -2035.863216713
Atomization free energy at 298.15 K (kcal/mol): -1870.9444388781