Molecule SMILES: COC1CC(=N)NC1=O
Rotational constants A, B, C (GHz): 3.29577, 1.20776, 0.91563
Dipole moment mu (Debye): 0.8842
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2319
Electronic spatial extent r2 (Bohr^2): 1242.8364
Zero-point vibrational energy (Hartree): 0.136578
Internal energy at 0 K (Hartree): -455.189307
Internal energy at 298.15 K (Hartree): -455.180716
Enthalpy at 298.15 K (Hartree): -455.179772
Free energy at 298.15 K (Hartree): -455.223322
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1666.904239947
Atomization energy at 298.15 K (kcal/mol): -1676.621844321
Atomization enthalpy at 298.15 K (kcal/mol): -1686.104760329
Atomization free energy at 298.15 K (kcal/mol): -1551.492784667