Molecule SMILES: CC1OC(=N)N(C)C1=O
Rotational constants A, B, C (GHz): 2.34861, 1.74104, 1.06996
Dipole moment mu (Debye): 1.2948
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1112.9964
Zero-point vibrational energy (Hartree): 0.136255
Internal energy at 0 K (Hartree): -455.217282
Internal energy at 298.15 K (Hartree): -455.208467
Enthalpy at 298.15 K (Hartree): -455.207523
Free energy at 298.15 K (Hartree): -455.251022
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1684.458804222
Atomization energy at 298.15 K (kcal/mol): -1694.03584658
Atomization enthalpy at 298.15 K (kcal/mol): -1703.518762588
Atomization free energy at 298.15 K (kcal/mol): -1568.874783967