Molecule SMILES: OC1(C#C)C2NC1C=C2
Rotational constants A, B, C (GHz): 2.69179, 1.8454, 1.37466
Dipole moment mu (Debye): 2.3003
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 943.7351
Zero-point vibrational energy (Hartree): 0.124391
Internal energy at 0 K (Hartree): -400.655451
Internal energy at 298.15 K (Hartree): -400.648126
Enthalpy at 298.15 K (Hartree): -400.647181
Free energy at 298.15 K (Hartree): -400.686753
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1617.5274392641
Atomization energy at 298.15 K (kcal/mol): -1627.1521723061
Atomization enthalpy at 298.15 K (kcal/mol): -1636.0414648
Atomization free energy at 298.15 K (kcal/mol): -1507.663163544