Molecule SMILES: COCC#CC1(CC1)O
Rotational constants A, B, C (GHz): 4.76361, 0.57458, 0.55775
Dipole moment mu (Debye): 1.3157
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 2047.8142
Zero-point vibrational energy (Hartree): 0.156033
Internal energy at 0 K (Hartree): -422.96085
Internal energy at 298.15 K (Hartree): -422.950534
Enthalpy at 298.15 K (Hartree): -422.94959
Free energy at 298.15 K (Hartree): -422.997897
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -1820.7537590221
Atomization energy at 298.15 K (kcal/mol): -1831.167270877
Atomization enthalpy at 298.15 K (kcal/mol): -1841.836178895
Atomization free energy at 298.15 K (kcal/mol): -1694.4901630961