Molecule SMILES: COCC(CCO)C#C
Rotational constants A, B, C (GHz): 2.82396, 0.74392, 0.61406
Dipole moment mu (Debye): 0.1537
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1830.9326
Zero-point vibrational energy (Hartree): 0.178759
Internal energy at 0 K (Hartree): -424.172249
Internal energy at 298.15 K (Hartree): -424.160921
Enthalpy at 298.15 K (Hartree): -424.159977
Free energy at 298.15 K (Hartree): -424.209702
Heat capacity at 298.15 K (cal/mol K): 39.104
Atomization energy at 0 K (kcal/mol): -1953.0659141991
Atomization energy at 298.15 K (kcal/mol): -1964.621492434
Atomization enthalpy at 298.15 K (kcal/mol): -1976.4763924621
Atomization free energy at 298.15 K (kcal/mol): -1813.6861251551