Molecule SMILES: CC1OC(=N)C2(C)OC12
Rotational constants A, B, C (GHz): 2.72576, 1.62477, 1.15895
Dipole moment mu (Debye): 3.1262
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0094
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1088.7063
Zero-point vibrational energy (Hartree): 0.146967
Internal energy at 0 K (Hartree): -439.09804
Internal energy at 298.15 K (Hartree): -439.089579
Enthalpy at 298.15 K (Hartree): -439.088635
Free energy at 298.15 K (Hartree): -439.13082
Heat capacity at 298.15 K (cal/mol K): 32.068
Atomization energy at 0 K (kcal/mol): -1758.2375473881
Atomization energy at 298.15 K (kcal/mol): -1768.9259081851
Atomization enthalpy at 298.15 K (kcal/mol): -1779.001820198
Atomization free energy at 298.15 K (kcal/mol): -1635.673744526