Molecule SMILES: CC#CC1CC1(C)O
Rotational constants A, B, C (GHz): 4.62683, 1.0148, 0.94639
Dipole moment mu (Debye): 1.5055
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1294.0568
Zero-point vibrational energy (Hartree): 0.150688
Internal energy at 0 K (Hartree): -347.771752
Internal energy at 298.15 K (Hartree): -347.762179
Enthalpy at 298.15 K (Hartree): -347.761235
Free energy at 298.15 K (Hartree): -347.806865
Heat capacity at 298.15 K (cal/mol K): 34.055
Atomization energy at 0 K (kcal/mol): -1742.616965851
Atomization energy at 298.15 K (kcal/mol): -1752.6081641491
Atomization enthalpy at 298.15 K (kcal/mol): -1762.684703671
Atomization free energy at 298.15 K (kcal/mol): -1624.5229095961