Molecule SMILES: O=C1C2C3NC1C23C#C
Rotational constants A, B, C (GHz): 2.99726, 1.47712, 1.21822
Dipole moment mu (Debye): 3.8525
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1010.0334
Zero-point vibrational energy (Hartree): 0.100714
Internal energy at 0 K (Hartree): -399.45388
Internal energy at 298.15 K (Hartree): -399.446763
Enthalpy at 298.15 K (Hartree): -399.445819
Free energy at 298.15 K (Hartree): -399.485489
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1491.3824425391
Atomization energy at 298.15 K (kcal/mol): -1499.360591965
Atomization enthalpy at 298.15 K (kcal/mol): -1507.064519958
Atomization free energy at 298.15 K (kcal/mol): -1395.081773854