Molecule SMILES: CC12OC1C(=N)NC2=O
Rotational constants A, B, C (GHz): 2.7619, 1.64863, 1.16936
Dipole moment mu (Debye): 1.5047
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1026.2728
Zero-point vibrational energy (Hartree): 0.112912
Internal energy at 0 K (Hartree): -453.978339
Internal energy at 298.15 K (Hartree): -453.970562
Enthalpy at 298.15 K (Hartree): -453.969618
Free energy at 298.15 K (Hartree): -454.010543
Heat capacity at 298.15 K (cal/mol K): 29.327
Atomization energy at 0 K (kcal/mol): -1534.8625411491
Atomization energy at 298.15 K (kcal/mol): -1543.313832361
Atomization enthalpy at 298.15 K (kcal/mol): -1551.6107563591
Atomization free energy at 298.15 K (kcal/mol): -1431.6856288421