Molecule SMILES: Cc1c(ocn1)CC#C
Rotational constants A, B, C (GHz): 2.91187, 1.20634, 0.94964
Dipole moment mu (Debye): 1.318
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1236.6592
Zero-point vibrational energy (Hartree): 0.123367
Internal energy at 0 K (Hartree): -400.753561
Internal energy at 298.15 K (Hartree): -400.744895
Enthalpy at 298.15 K (Hartree): -400.743951
Free energy at 298.15 K (Hartree): -400.787777
Heat capacity at 298.15 K (cal/mol K): 31.163
Atomization energy at 0 K (kcal/mol): -1679.0923472541
Atomization energy at 298.15 K (kcal/mol): -1687.8755907271
Atomization enthalpy at 298.15 K (kcal/mol): -1696.76551073
Atomization free energy at 298.15 K (kcal/mol): -1571.0566327601