Molecule SMILES: CC1(C)C2OC(=N)OC12
Rotational constants A, B, C (GHz): 3.71711, 1.256, 1.21751
Dipole moment mu (Debye): 4.2206
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1100.6636
Zero-point vibrational energy (Hartree): 0.147109
Internal energy at 0 K (Hartree): -439.090784
Internal energy at 298.15 K (Hartree): -439.082433
Enthalpy at 298.15 K (Hartree): -439.081489
Free energy at 298.15 K (Hartree): -439.123519
Heat capacity at 298.15 K (cal/mol K): 31.79
Atomization energy at 0 K (kcal/mol): -1753.6843420841
Atomization energy at 298.15 K (kcal/mol): -1764.441728871
Atomization enthalpy at 298.15 K (kcal/mol): -1774.517640884
Atomization free energy at 298.15 K (kcal/mol): -1631.092301317