Molecule SMILES: CC1(C)OC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.52949, 1.53396, 1.20505
Dipole moment mu (Debye): 2.4061
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1071.9123
Zero-point vibrational energy (Hartree): 0.13581
Internal energy at 0 K (Hartree): -455.225422
Internal energy at 298.15 K (Hartree): -455.216804
Enthalpy at 298.15 K (Hartree): -455.21586
Free energy at 298.15 K (Hartree): -455.258533
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1689.5667274821
Atomization energy at 298.15 K (kcal/mol): -1699.2673891131
Atomization enthalpy at 298.15 K (kcal/mol): -1708.7503051211
Atomization free energy at 298.15 K (kcal/mol): -1573.588004066