Molecule SMILES: CC1C2CN2C(=N)C1=O
Rotational constants A, B, C (GHz): 2.30743, 1.93468, 1.18265
Dipole moment mu (Debye): 3.8402
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0775
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 1036.6257
Zero-point vibrational energy (Hartree): 0.136666
Internal energy at 0 K (Hartree): -418.009172
Internal energy at 298.15 K (Hartree): -418.001249
Enthalpy at 298.15 K (Hartree): -418.000304
Free energy at 298.15 K (Hartree): -418.04173
Heat capacity at 298.15 K (cal/mol K): 30.071
Atomization energy at 0 K (kcal/mol): -1690.543758995
Atomization energy at 298.15 K (kcal/mol): -1700.68116689
Atomization enthalpy at 298.15 K (kcal/mol): -1710.1634553891
Atomization free energy at 298.15 K (kcal/mol): -1574.474046774