Molecule SMILES: COC1(CC#C)CC1C
Rotational constants A, B, C (GHz): 2.7663, 1.14362, 0.94059
Dipole moment mu (Debye): 1.383
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1335.2989
Zero-point vibrational energy (Hartree): 0.178933
Internal energy at 0 K (Hartree): -387.033559
Internal energy at 298.15 K (Hartree): -387.023156
Enthalpy at 298.15 K (Hartree): -387.022212
Free energy at 298.15 K (Hartree): -387.068886
Heat capacity at 298.15 K (cal/mol K): 38.334
Atomization energy at 0 K (kcal/mol): -2002.7125437521
Atomization energy at 298.15 K (kcal/mol): -2014.8491953211
Atomization enthalpy at 298.15 K (kcal/mol): -2026.704095349
Atomization free energy at 298.15 K (kcal/mol): -1862.2546942461