Molecule SMILES: C#CC1NC11C2CC1O2
Rotational constants A, B, C (GHz): 3.78369, 1.20875, 1.07415
Dipole moment mu (Debye): 2.4504
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1124.2811
Zero-point vibrational energy (Hartree): 0.122988
Internal energy at 0 K (Hartree): -400.597752
Internal energy at 298.15 K (Hartree): -400.590155
Enthalpy at 298.15 K (Hartree): -400.589211
Free energy at 298.15 K (Hartree): -400.629887
Heat capacity at 298.15 K (cal/mol K): 29.811
Atomization energy at 0 K (kcal/mol): -1581.3207974731
Atomization energy at 298.15 K (kcal/mol): -1590.774848067
Atomization enthalpy at 298.15 K (kcal/mol): -1599.66476807
Atomization free energy at 298.15 K (kcal/mol): -1471.97923675