Molecule SMILES: CCOC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.40255, 1.1887, 0.87873
Dipole moment mu (Debye): 1.8461
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1381.581
Zero-point vibrational energy (Hartree): 0.169191
Internal energy at 0 K (Hartree): -440.283122
Internal energy at 298.15 K (Hartree): -440.273309
Enthalpy at 298.15 K (Hartree): -440.272365
Free energy at 298.15 K (Hartree): -440.318551
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1874.0355482121
Atomization energy at 298.15 K (kcal/mol): -1885.6526223291
Atomization enthalpy at 298.15 K (kcal/mol): -1896.914526352
Atomization free energy at 298.15 K (kcal/mol): -1739.763054919