Molecule SMILES: CC1=C(OC=N)OC=C1
Rotational constants A, B, C (GHz): 3.1503, 1.18853, 0.88994
Dipole moment mu (Debye): 2.9982
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2157
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1269.9537
Zero-point vibrational energy (Hartree): 0.123629
Internal energy at 0 K (Hartree): -437.909687
Internal energy at 298.15 K (Hartree): -437.901074
Enthalpy at 298.15 K (Hartree): -437.90013
Free energy at 298.15 K (Hartree): -437.944056
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1640.3869646251
Atomization energy at 298.15 K (kcal/mol): -1649.202838566
Atomization enthalpy at 298.15 K (kcal/mol): -1658.092758569
Atomization free energy at 298.15 K (kcal/mol): -1532.191235336