Molecule SMILES: COC1CC1NC=O
Rotational constants A, B, C (GHz): 3.75271, 1.24972, 1.0384
Dipole moment mu (Debye): 3.4391
Isotropic polarizability alpha (Bohr^3): 67.75
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1137.1639
Zero-point vibrational energy (Hartree): 0.141084
Internal energy at 0 K (Hartree): -400.991416
Internal energy at 298.15 K (Hartree): -400.982823
Enthalpy at 298.15 K (Hartree): -400.981878
Free energy at 298.15 K (Hartree): -401.025474
Heat capacity at 298.15 K (cal/mol K): 30.256
Atomization energy at 0 K (kcal/mol): -1595.1780787201
Atomization energy at 298.15 K (kcal/mol): -1604.894428076
Atomization enthalpy at 298.15 K (kcal/mol): -1614.377344084
Atomization free energy at 298.15 K (kcal/mol): -1482.543350765