Molecule SMILES: CC1CC(=O)C(=N)N1C
Rotational constants A, B, C (GHz): 2.22678, 1.66415, 1.05514
Dipole moment mu (Debye): 4.4014
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1682
Electronic spatial extent r2 (Bohr^2): 1163.2414
Zero-point vibrational energy (Hartree): 0.15931
Internal energy at 0 K (Hartree): -419.250696
Internal energy at 298.15 K (Hartree): -419.241458
Enthalpy at 298.15 K (Hartree): -419.240514
Free energy at 298.15 K (Hartree): -419.285331
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1841.7596227971
Atomization energy at 298.15 K (kcal/mol): -1852.8489618451
Atomization enthalpy at 298.15 K (kcal/mol): -1863.5178698631
Atomization free energy at 298.15 K (kcal/mol): -1713.622284997