Molecule SMILES: CC1(CC1)COCC#C
Rotational constants A, B, C (GHz): 4.13796, 0.70174, 0.67997
Dipole moment mu (Debye): 1.1165
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0336
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1737.7664
Zero-point vibrational energy (Hartree): 0.179194
Internal energy at 0 K (Hartree): -387.031411
Internal energy at 298.15 K (Hartree): -387.021086
Enthalpy at 298.15 K (Hartree): -387.020142
Free energy at 298.15 K (Hartree): -387.067532
Heat capacity at 298.15 K (cal/mol K): 37.497
Atomization energy at 0 K (kcal/mol): -2001.36465442
Atomization energy at 298.15 K (kcal/mol): -2013.5502516911
Atomization enthalpy at 298.15 K (kcal/mol): -2025.405151719
Atomization free energy at 298.15 K (kcal/mol): -1861.40504706