Molecule SMILES: CC1OC11CNC1C#C
Rotational constants A, B, C (GHz): 2.41617, 1.3391, 1.04783
Dipole moment mu (Debye): 0.7055
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1206.9267
Zero-point vibrational energy (Hartree): 0.145543
Internal energy at 0 K (Hartree): -401.868534
Internal energy at 298.15 K (Hartree): -401.859534
Enthalpy at 298.15 K (Hartree): -401.858589
Free energy at 298.15 K (Hartree): -401.902285
Heat capacity at 298.15 K (cal/mol K): 33.637
Atomization energy at 0 K (kcal/mol): -1750.8963195971
Atomization energy at 298.15 K (kcal/mol): -1761.247080552
Atomization enthalpy at 298.15 K (kcal/mol): -1771.322365056
Atomization free energy at 298.15 K (kcal/mol): -1629.197851646