Molecule SMILES: CC1(C)OC(=N)NC1=O
Rotational constants A, B, C (GHz): 2.52164, 1.53926, 1.20692
Dipole moment mu (Debye): 1.1388
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1074.5994
Zero-point vibrational energy (Hartree): 0.135468
Internal energy at 0 K (Hartree): -455.21694
Internal energy at 298.15 K (Hartree): -455.208227
Enthalpy at 298.15 K (Hartree): -455.207283
Free energy at 298.15 K (Hartree): -455.250159
Heat capacity at 298.15 K (cal/mol K): 32.583
Atomization energy at 0 K (kcal/mol): -1684.2441961441
Atomization energy at 298.15 K (kcal/mol): -1693.88524442
Atomization enthalpy at 298.15 K (kcal/mol): -1703.368160428
Atomization free energy at 298.15 K (kcal/mol): -1568.3332437