Molecule SMILES: COCC1(CC1)CC#C
Rotational constants A, B, C (GHz): 1.83138, 1.29934, 0.88025
Dipole moment mu (Debye): 0.9365
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1409.2591
Zero-point vibrational energy (Hartree): 0.179621
Internal energy at 0 K (Hartree): -387.032835
Internal energy at 298.15 K (Hartree): -387.022541
Enthalpy at 298.15 K (Hartree): -387.021596
Free energy at 298.15 K (Hartree): -387.068686
Heat capacity at 298.15 K (cal/mol K): 37.432
Atomization energy at 0 K (kcal/mol): -2002.258227236
Atomization energy at 298.15 K (kcal/mol): -2014.463277286
Atomization enthalpy at 298.15 K (kcal/mol): -2026.317549805
Atomization free energy at 298.15 K (kcal/mol): -1862.129192446