Molecule SMILES: OC12CC1(C#C)C1NC21
Rotational constants A, B, C (GHz): 2.47186, 1.65781, 1.35018
Dipole moment mu (Debye): 2.1261
Isotropic polarizability alpha (Bohr^3): 76.75
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 996.9153
Zero-point vibrational energy (Hartree): 0.123372
Internal energy at 0 K (Hartree): -400.645596
Internal energy at 298.15 K (Hartree): -400.637742
Enthalpy at 298.15 K (Hartree): -400.636798
Free energy at 298.15 K (Hartree): -400.677625
Heat capacity at 298.15 K (cal/mol K): 31.211
Atomization energy at 0 K (kcal/mol): -1611.3433380691
Atomization energy at 298.15 K (kcal/mol): -1620.63611885
Atomization enthalpy at 298.15 K (kcal/mol): -1629.526038853
Atomization free energy at 298.15 K (kcal/mol): -1501.935261392