Molecule SMILES: C#CC1(CC1)O
Rotational constants A, B, C (GHz): 6.13748, 3.07004, 2.45758
Dipole moment mu (Debye): 1.2031
Isotropic polarizability alpha (Bohr^3): 52.54
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 544.2268
Zero-point vibrational energy (Hartree): 0.094491
Internal energy at 0 K (Hartree): -269.176442
Internal energy at 298.15 K (Hartree): -269.170213
Enthalpy at 298.15 K (Hartree): -269.169268
Free energy at 298.15 K (Hartree): -269.205661
Heat capacity at 298.15 K (cal/mol K): 23.372
Atomization energy at 0 K (kcal/mol): -1177.435924785
Atomization energy at 298.15 K (kcal/mol): -1184.192941697
Atomization enthalpy at 298.15 K (kcal/mol): -1190.712132698
Atomization free energy at 298.15 K (kcal/mol): -1100.639490838