Molecule SMILES: CC1CC2OC1C(=N)O2
Rotational constants A, B, C (GHz): 2.24549, 2.04338, 1.45891
Dipole moment mu (Debye): 2.6463
Isotropic polarizability alpha (Bohr^3): 71.0
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 960.8419
Zero-point vibrational energy (Hartree): 0.150106
Internal energy at 0 K (Hartree): -439.111954
Internal energy at 298.15 K (Hartree): -439.104665
Enthalpy at 298.15 K (Hartree): -439.103721
Free energy at 298.15 K (Hartree): -439.14358
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1766.9687076141
Atomization energy at 298.15 K (kcal/mol): -1778.3925089591
Atomization enthalpy at 298.15 K (kcal/mol): -1788.4684209721
Atomization free energy at 298.15 K (kcal/mol): -1643.680759366