Molecule SMILES: CC1NC11COC1=N
Rotational constants A, B, C (GHz): 3.79391, 1.64064, 1.36595
Dipole moment mu (Debye): 1.6546
Isotropic polarizability alpha (Bohr^3): 67.31
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 936.3117
Zero-point vibrational energy (Hartree): 0.130958
Internal energy at 0 K (Hartree): -379.89532
Internal energy at 298.15 K (Hartree): -379.887776
Enthalpy at 298.15 K (Hartree): -379.886832
Free energy at 298.15 K (Hartree): -379.927151
Heat capacity at 298.15 K (cal/mol K): 27.916
Atomization energy at 0 K (kcal/mol): -1522.9486552751
Atomization energy at 298.15 K (kcal/mol): -1532.434708828
Atomization enthalpy at 298.15 K (kcal/mol): -1541.32525634
Atomization free energy at 298.15 K (kcal/mol): -1415.549862416