Molecule SMILES: O=CNC(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.83018, 1.51101, 0.91308
Dipole moment mu (Debye): 3.0199
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1262.6321
Zero-point vibrational energy (Hartree): 0.134728
Internal energy at 0 K (Hartree): -417.960764
Internal energy at 298.15 K (Hartree): -417.951383
Enthalpy at 298.15 K (Hartree): -417.950439
Free energy at 298.15 K (Hartree): -417.995864
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1660.167303323
Atomization energy at 298.15 K (kcal/mol): -1669.3898030961
Atomization enthalpy at 298.15 K (kcal/mol): -1678.872719104
Atomization free energy at 298.15 K (kcal/mol): -1545.69271898