Molecule SMILES: CCc1c(ocn1)C#C
Rotational constants A, B, C (GHz): 2.14711, 1.5608, 0.95346
Dipole moment mu (Debye): 0.8878
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1212.6928
Zero-point vibrational energy (Hartree): 0.123833
Internal energy at 0 K (Hartree): -400.75961
Internal energy at 298.15 K (Hartree): -400.751126
Enthalpy at 298.15 K (Hartree): -400.750182
Free energy at 298.15 K (Hartree): -400.793231
Heat capacity at 298.15 K (cal/mol K): 30.98
Atomization energy at 0 K (kcal/mol): -1682.8881491951
Atomization energy at 298.15 K (kcal/mol): -1691.785599306
Atomization enthalpy at 298.15 K (kcal/mol): -1700.675519309
Atomization free energy at 298.15 K (kcal/mol): -1574.479066846