Molecule SMILES: CC1COCCOC=N1
Rotational constants A, B, C (GHz): 2.57005, 1.50883, 1.10203
Dipole moment mu (Debye): 1.9806
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1155.3616
Zero-point vibrational energy (Hartree): 0.171617
Internal energy at 0 K (Hartree): -440.276824
Internal energy at 298.15 K (Hartree): -440.268293
Enthalpy at 298.15 K (Hartree): -440.267349
Free energy at 298.15 K (Hartree): -440.309629
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1870.08349653
Atomization energy at 298.15 K (kcal/mol): -1882.5050371851
Atomization enthalpy at 298.15 K (kcal/mol): -1893.766941208
Atomization free energy at 298.15 K (kcal/mol): -1734.164419621