Molecule SMILES: CC#CCC1C(C)C1O
Rotational constants A, B, C (GHz): 3.55091, 0.81902, 0.75682
Dipole moment mu (Debye): 1.5631
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1615.1771
Zero-point vibrational energy (Hartree): 0.180207
Internal energy at 0 K (Hartree): -387.052545
Internal energy at 298.15 K (Hartree): -387.041817
Enthalpy at 298.15 K (Hartree): -387.040873
Free energy at 298.15 K (Hartree): -387.08947
Heat capacity at 298.15 K (cal/mol K): 37.985
Atomization energy at 0 K (kcal/mol): -2014.6264296261
Atomization energy at 298.15 K (kcal/mol): -2026.5591407701
Atomization enthalpy at 298.15 K (kcal/mol): -2038.414040798
Atomization free energy at 298.15 K (kcal/mol): -1875.1713395021