Molecule SMILES: CN=C1OC2CC12N
Rotational constants A, B, C (GHz): 3.96793, 1.6681, 1.32112
Dipole moment mu (Debye): 1.109
Isotropic polarizability alpha (Bohr^3): 68.37
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 950.2685
Zero-point vibrational energy (Hartree): 0.130268
Internal energy at 0 K (Hartree): -379.879085
Internal energy at 298.15 K (Hartree): -379.871183
Enthalpy at 298.15 K (Hartree): -379.870238
Free energy at 298.15 K (Hartree): -379.911296
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1512.76104666
Atomization energy at 298.15 K (kcal/mol): -1522.022451991
Atomization enthalpy at 298.15 K (kcal/mol): -1530.912371994
Atomization free energy at 298.15 K (kcal/mol): -1405.600707221