Molecule SMILES: CC1C(O)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.40962, 1.61978, 1.09084
Dipole moment mu (Debye): 1.5027
Isotropic polarizability alpha (Bohr^3): 70.9
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1095.1
Zero-point vibrational energy (Hartree): 0.136915
Internal energy at 0 K (Hartree): -455.202327
Internal energy at 298.15 K (Hartree): -455.193852
Enthalpy at 298.15 K (Hartree): -455.192907
Free energy at 298.15 K (Hartree): -455.235458
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1675.0744071271
Atomization energy at 298.15 K (kcal/mol): -1684.8648025451
Atomization enthalpy at 298.15 K (kcal/mol): -1694.3470910441
Atomization free energy at 298.15 K (kcal/mol): -1559.1082338911