Molecule SMILES: CC1C(C)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.31726, 1.60203, 1.05091
Dipole moment mu (Debye): 0.6454
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1160.2591
Zero-point vibrational energy (Hartree): 0.160506
Internal energy at 0 K (Hartree): -419.278264
Internal energy at 298.15 K (Hartree): -419.269469
Enthalpy at 298.15 K (Hartree): -419.268525
Free energy at 298.15 K (Hartree): -419.311823
Heat capacity at 298.15 K (cal/mol K): 33.303
Atomization energy at 0 K (kcal/mol): -1859.058790909
Atomization energy at 298.15 K (kcal/mol): -1870.4261164441
Atomization enthalpy at 298.15 K (kcal/mol): -1881.0950244621
Atomization free energy at 298.15 K (kcal/mol): -1730.2462534251