Molecule SMILES: CN1C(COC1=N)C=O
Rotational constants A, B, C (GHz): 3.11038, 1.26124, 0.93999
Dipole moment mu (Debye): 1.024
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1200.6581
Zero-point vibrational energy (Hartree): 0.135663
Internal energy at 0 K (Hartree): -455.168243
Internal energy at 298.15 K (Hartree): -455.159383
Enthalpy at 298.15 K (Hartree): -455.158439
Free energy at 298.15 K (Hartree): -455.202587
Heat capacity at 298.15 K (cal/mol K): 31.118
Atomization energy at 0 K (kcal/mol): -1653.6863903711
Atomization energy at 298.15 K (kcal/mol): -1663.235194824
Atomization enthalpy at 298.15 K (kcal/mol): -1672.718110832
Atomization free energy at 298.15 K (kcal/mol): -1538.481385552