Molecule SMILES: CC#CCC1CC1(C)O
Rotational constants A, B, C (GHz): 4.46808, 0.63533, 0.60678
Dipole moment mu (Debye): 1.3128
Isotropic polarizability alpha (Bohr^3): 88.72
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1916.637
Zero-point vibrational energy (Hartree): 0.17892
Internal energy at 0 K (Hartree): -387.055681
Internal energy at 298.15 K (Hartree): -387.044675
Enthalpy at 298.15 K (Hartree): -387.043731
Free energy at 298.15 K (Hartree): -387.094808
Heat capacity at 298.15 K (cal/mol K): 38.97
Atomization energy at 0 K (kcal/mol): -2016.5942978501
Atomization energy at 298.15 K (kcal/mol): -2028.3525614921
Atomization enthalpy at 298.15 K (kcal/mol): -2040.20746152
Atomization free energy at 298.15 K (kcal/mol): -1878.5209825441