Molecule SMILES: CCC#Cc1ccoc1
Rotational constants A, B, C (GHz): 6.49477, 0.6502, 0.59538
Dipole moment mu (Debye): 0.7789
Isotropic polarizability alpha (Bohr^3): 88.2
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1840.1247
Zero-point vibrational energy (Hartree): 0.136198
Internal energy at 0 K (Hartree): -384.700307
Internal energy at 298.15 K (Hartree): -384.691594
Enthalpy at 298.15 K (Hartree): -384.69065
Free energy at 298.15 K (Hartree): -384.735336
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1794.2791543121
Atomization energy at 298.15 K (kcal/mol): -1803.9220851151
Atomization enthalpy at 298.15 K (kcal/mol): -1813.405001123
Atomization free energy at 298.15 K (kcal/mol): -1680.3762306681