Molecule SMILES: CC1=C(COC=NC1)C
Rotational constants A, B, C (GHz): 2.26232, 1.64314, 1.05916
Dipole moment mu (Debye): 2.3195
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1179.9702
Zero-point vibrational energy (Hartree): 0.171139
Internal energy at 0 K (Hartree): -403.156706
Internal energy at 298.15 K (Hartree): -403.147591
Enthalpy at 298.15 K (Hartree): -403.146647
Free energy at 298.15 K (Hartree): -403.190437
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -1931.384223231
Atomization energy at 298.15 K (kcal/mol): -1943.439926139
Atomization enthalpy at 298.15 K (kcal/mol): -1954.701830162
Atomization free energy at 298.15 K (kcal/mol): -1796.302243328