Molecule SMILES: CC1OC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.32011, 2.01412, 1.49705
Dipole moment mu (Debye): 2.2895
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 948.8163
Zero-point vibrational energy (Hartree): 0.15004
Internal energy at 0 K (Hartree): -439.115421
Internal energy at 298.15 K (Hartree): -439.108196
Enthalpy at 298.15 K (Hartree): -439.107251
Free energy at 298.15 K (Hartree): -439.146912
Heat capacity at 298.15 K (cal/mol K): 28.972
Atomization energy at 0 K (kcal/mol): -1769.1442813171
Atomization energy at 298.15 K (kcal/mol): -1780.6082432381
Atomization enthalpy at 298.15 K (kcal/mol): -1790.683527742
Atomization free energy at 298.15 K (kcal/mol): -1645.771619354