Molecule SMILES: COc1c[nH]cc1C#C
Rotational constants A, B, C (GHz): 2.20339, 1.59283, 0.92998
Dipole moment mu (Debye): 3.4779
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1212.4075
Zero-point vibrational energy (Hartree): 0.123828
Internal energy at 0 K (Hartree): -400.740178
Internal energy at 298.15 K (Hartree): -400.731509
Enthalpy at 298.15 K (Hartree): -400.730565
Free energy at 298.15 K (Hartree): -400.773413
Heat capacity at 298.15 K (cal/mol K): 32.475
Atomization energy at 0 K (kcal/mol): -1670.694394307
Atomization energy at 298.15 K (kcal/mol): -1679.475755253
Atomization enthalpy at 298.15 K (kcal/mol): -1688.365675256
Atomization free energy at 298.15 K (kcal/mol): -1562.0430934841