Molecule SMILES: CC1(C)OCOC1=N
Rotational constants A, B, C (GHz): 2.61157, 2.35627, 1.71343
Dipole moment mu (Debye): 1.5918
Isotropic polarizability alpha (Bohr^3): 64.84
HOMO energy (Hartree): -0.2663
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 841.0397
Zero-point vibrational energy (Hartree): 0.141681
Internal energy at 0 K (Hartree): -401.024415
Internal energy at 298.15 K (Hartree): -401.016419
Enthalpy at 298.15 K (Hartree): -401.015474
Free energy at 298.15 K (Hartree): -401.056468
Heat capacity at 298.15 K (cal/mol K): 29.629
Atomization energy at 0 K (kcal/mol): -1615.885248211
Atomization energy at 298.15 K (kcal/mol): -1625.97622044
Atomization enthalpy at 298.15 K (kcal/mol): -1635.459136448
Atomization free energy at 298.15 K (kcal/mol): -1501.992364711