Molecule SMILES: CC1=NCC(C)(O1)C#C
Rotational constants A, B, C (GHz): 2.89134, 1.20735, 1.14833
Dipole moment mu (Debye): 1.1913
Isotropic polarizability alpha (Bohr^3): 79.18
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1185.1165
Zero-point vibrational energy (Hartree): 0.145387
Internal energy at 0 K (Hartree): -401.945691
Internal energy at 298.15 K (Hartree): -401.936416
Enthalpy at 298.15 K (Hartree): -401.935471
Free energy at 298.15 K (Hartree): -401.979891
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -1799.31303151
Atomization energy at 298.15 K (kcal/mol): -1809.4912274901
Atomization enthalpy at 298.15 K (kcal/mol): -1819.566511994
Atomization free energy at 298.15 K (kcal/mol): -1677.8963151