Molecule SMILES: CC1C(C)C(=O)N1C=N
Rotational constants A, B, C (GHz): 2.42086, 1.40686, 0.96826
Dipole moment mu (Debye): 5.3403
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1246.099
Zero-point vibrational energy (Hartree): 0.158409
Internal energy at 0 K (Hartree): -419.238289
Internal energy at 298.15 K (Hartree): -419.228743
Enthalpy at 298.15 K (Hartree): -419.227799
Free energy at 298.15 K (Hartree): -419.272915
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1833.9741186341
Atomization energy at 298.15 K (kcal/mol): -1844.8701849101
Atomization enthalpy at 298.15 K (kcal/mol): -1855.5390929281
Atomization free energy at 298.15 K (kcal/mol): -1705.8311332531