Molecule SMILES: N=COC1CC1NC=O
Rotational constants A, B, C (GHz): 2.89302, 1.06749, 0.92689
Dipole moment mu (Debye): 4.7495
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1283.4583
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -455.141369
Internal energy at 298.15 K (Hartree): -455.13261
Enthalpy at 298.15 K (Hartree): -455.131666
Free energy at 298.15 K (Hartree): -455.175722
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1636.822713505
Atomization energy at 298.15 K (kcal/mol): -1646.4348963671
Atomization enthalpy at 298.15 K (kcal/mol): -1655.917812375
Atomization free energy at 298.15 K (kcal/mol): -1521.6233562671