Molecule SMILES: CC12CC1OCC(=N)O2
Rotational constants A, B, C (GHz): 2.64486, 1.63753, 1.21886
Dipole moment mu (Debye): 3.0917
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1057.9501
Zero-point vibrational energy (Hartree): 0.147693
Internal energy at 0 K (Hartree): -439.07252
Internal energy at 298.15 K (Hartree): -439.064507
Enthalpy at 298.15 K (Hartree): -439.063563
Free energy at 298.15 K (Hartree): -439.10502
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1742.2235177081
Atomization energy at 298.15 K (kcal/mol): -1753.193002537
Atomization enthalpy at 298.15 K (kcal/mol): -1763.26891455
Atomization free energy at 298.15 K (kcal/mol): -1619.4840123261