Molecule SMILES: OC12CC3(C#C)C1NC23
Rotational constants A, B, C (GHz): 3.95119, 1.33294, 1.13075
Dipole moment mu (Debye): 0.9838
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1058.5944
Zero-point vibrational energy (Hartree): 0.123413
Internal energy at 0 K (Hartree): -400.619061
Internal energy at 298.15 K (Hartree): -400.611453
Enthalpy at 298.15 K (Hartree): -400.610509
Free energy at 298.15 K (Hartree): -400.650761
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1594.6923867541
Atomization energy at 298.15 K (kcal/mol): -1604.139534749
Atomization enthalpy at 298.15 K (kcal/mol): -1613.029454752
Atomization free energy at 298.15 K (kcal/mol): -1485.0778596161