Molecule SMILES: COC(C)C(=N)NC=O
Rotational constants A, B, C (GHz): 2.54333, 1.05371, 0.92593
Dipole moment mu (Debye): 3.8925
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1355.2624
Zero-point vibrational energy (Hartree): 0.157907
Internal energy at 0 K (Hartree): -456.371357
Internal energy at 298.15 K (Hartree): -456.361241
Enthalpy at 298.15 K (Hartree): -456.360296
Free energy at 298.15 K (Hartree): -456.406999
Heat capacity at 298.15 K (cal/mol K): 35.386
Atomization energy at 0 K (kcal/mol): -1780.799633483
Atomization energy at 298.15 K (kcal/mol): -1791.33739212
Atomization enthalpy at 298.15 K (kcal/mol): -1802.005672629
Atomization free energy at 298.15 K (kcal/mol): -1653.038173574