Molecule SMILES: CC1(O)CCC1CC#C
Rotational constants A, B, C (GHz): 3.03259, 0.97342, 0.89419
Dipole moment mu (Debye): 1.8865
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1400.3208
Zero-point vibrational energy (Hartree): 0.179815
Internal energy at 0 K (Hartree): -387.05207
Internal energy at 298.15 K (Hartree): -387.042126
Enthalpy at 298.15 K (Hartree): -387.041182
Free energy at 298.15 K (Hartree): -387.086671
Heat capacity at 298.15 K (cal/mol K): 37.912
Atomization energy at 0 K (kcal/mol): -2014.3283628511
Atomization energy at 298.15 K (kcal/mol): -2026.753041051
Atomization enthalpy at 298.15 K (kcal/mol): -2038.607941079
Atomization free energy at 298.15 K (kcal/mol): -1873.414941811