Molecule SMILES: CC1=CCOC(=NC)C1
Rotational constants A, B, C (GHz): 3.2227, 1.13459, 0.88794
Dipole moment mu (Debye): 2.9257
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1359.8604
Zero-point vibrational energy (Hartree): 0.170027
Internal energy at 0 K (Hartree): -403.171115
Internal energy at 298.15 K (Hartree): -403.161529
Enthalpy at 298.15 K (Hartree): -403.160585
Free energy at 298.15 K (Hartree): -403.206678
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1940.426000412
Atomization energy at 298.15 K (kcal/mol): -1952.186146581
Atomization enthalpy at 298.15 K (kcal/mol): -1963.448050604
Atomization free energy at 298.15 K (kcal/mol): -1806.493616997