Molecule SMILES: CC(C)COCC#C
Rotational constants A, B, C (GHz): 5.8065, 0.80567, 0.73982
Dipole moment mu (Debye): 1.1465
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 1558.145
Zero-point vibrational energy (Hartree): 0.173376
Internal energy at 0 K (Hartree): -348.964758
Internal energy at 298.15 K (Hartree): -348.954679
Enthalpy at 298.15 K (Hartree): -348.953735
Free energy at 298.15 K (Hartree): -349.000241
Heat capacity at 298.15 K (cal/mol K): 35.523
Atomization energy at 0 K (kcal/mol): -1863.3873479911
Atomization energy at 298.15 K (kcal/mol): -1874.8381322231
Atomization enthalpy at 298.15 K (kcal/mol): -1886.100663755
Atomization free energy at 298.15 K (kcal/mol): -1732.1545082941