Molecule SMILES: c1nnco1
Rotational constants A, B, C (GHz): 10.38235, 10.24473, 5.15654
Dipole moment mu (Debye): 3.1035
Isotropic polarizability alpha (Bohr^3): 31.41
HOMO energy (Hartree): -0.2889
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 252.7276
Zero-point vibrational energy (Hartree): 0.046502
Internal energy at 0 K (Hartree): -262.065493
Internal energy at 298.15 K (Hartree): -262.06207
Enthalpy at 298.15 K (Hartree): -262.061126
Free energy at 298.15 K (Hartree): -262.091582
Heat capacity at 298.15 K (cal/mol K): 11.122
Atomization energy at 0 K (kcal/mol): -714.796756918
Atomization energy at 298.15 K (kcal/mol): -718.869917837
Atomization enthalpy at 298.15 K (kcal/mol): -722.425383831
Atomization free energy at 298.15 K (kcal/mol): -671.289047912