Molecule SMILES: CC1=NCC(O1)C#C
Rotational constants A, B, C (GHz): 4.59152, 1.45595, 1.23498
Dipole moment mu (Debye): 0.9587
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 984.8598
Zero-point vibrational energy (Hartree): 0.118053
Internal energy at 0 K (Hartree): -362.650759
Internal energy at 298.15 K (Hartree): -362.642927
Enthalpy at 298.15 K (Hartree): -362.641983
Free energy at 298.15 K (Hartree): -362.683498
Heat capacity at 298.15 K (cal/mol K): 28.147
Atomization energy at 0 K (kcal/mol): -1518.431217984
Atomization energy at 298.15 K (kcal/mol): -1526.84862371
Atomization enthalpy at 298.15 K (kcal/mol): -1535.146175217
Atomization free energy at 298.15 K (kcal/mol): -1418.595791102