Molecule SMILES: COC(C)CNC(N)=O
Rotational constants A, B, C (GHz): 3.159, 0.77775, 0.64574
Dipole moment mu (Debye): 3.9281
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1746.3183
Zero-point vibrational energy (Hartree): 0.181047
Internal energy at 0 K (Hartree): -457.5805
Internal energy at 298.15 K (Hartree): -457.569529
Enthalpy at 298.15 K (Hartree): -457.568584
Free energy at 298.15 K (Hartree): -457.617782
Heat capacity at 298.15 K (cal/mol K): 38.756
Atomization energy at 0 K (kcal/mol): -1911.696128356
Atomization energy at 298.15 K (kcal/mol): -1923.4744722861
Atomization enthalpy at 298.15 K (kcal/mol): -1935.328744805
Atomization free energy at 298.15 K (kcal/mol): -1771.592821435