Molecule SMILES: OC12C3NC1CC23C#C
Rotational constants A, B, C (GHz): 2.81318, 1.52582, 1.28307
Dipole moment mu (Debye): 1.136
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1016.7481
Zero-point vibrational energy (Hartree): 0.123896
Internal energy at 0 K (Hartree): -400.639484
Internal energy at 298.15 K (Hartree): -400.631789
Enthalpy at 298.15 K (Hartree): -400.630845
Free energy at 298.15 K (Hartree): -400.671296
Heat capacity at 298.15 K (cal/mol K): 30.668
Atomization energy at 0 K (kcal/mol): -1607.508003061
Atomization energy at 298.15 K (kcal/mol): -1616.900557773
Atomization enthalpy at 298.15 K (kcal/mol): -1625.790477776
Atomization free energy at 298.15 K (kcal/mol): -1497.963756931