Molecule SMILES: CC1=CCOC(=N)C1
Rotational constants A, B, C (GHz): 3.43661, 1.80046, 1.24333
Dipole moment mu (Debye): 3.2399
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 976.3835
Zero-point vibrational energy (Hartree): 0.142806
Internal energy at 0 K (Hartree): -363.888444
Internal energy at 298.15 K (Hartree): -363.880684
Enthalpy at 298.15 K (Hartree): -363.879739
Free energy at 298.15 K (Hartree): -363.92101
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1667.238074735
Atomization energy at 298.15 K (kcal/mol): -1677.477766597
Atomization enthalpy at 298.15 K (kcal/mol): -1686.960682605
Atomization free energy at 298.15 K (kcal/mol): -1553.9231270241