Molecule SMILES: CC12N=C(N)C3OC1C23
Rotational constants A, B, C (GHz): 3.01228, 1.75089, 1.30695
Dipole moment mu (Debye): 1.6552
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 984.5059
Zero-point vibrational energy (Hartree): 0.13689
Internal energy at 0 K (Hartree): -417.971402
Internal energy at 298.15 K (Hartree): -417.96398
Enthalpy at 298.15 K (Hartree): -417.963036
Free energy at 298.15 K (Hartree): -418.002702
Heat capacity at 298.15 K (cal/mol K): 30.139
Atomization energy at 0 K (kcal/mol): -1666.842744065
Atomization energy at 298.15 K (kcal/mol): -1677.294533969
Atomization enthalpy at 298.15 K (kcal/mol): -1686.777449977
Atomization free energy at 298.15 K (kcal/mol): -1549.983625522