Molecule SMILES: CN1CC11COC=NC1
Rotational constants A, B, C (GHz): 2.8541, 1.46427, 1.24798
Dipole moment mu (Debye): 2.7784
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1075.5431
Zero-point vibrational energy (Hartree): 0.16057
Internal energy at 0 K (Hartree): -419.183124
Internal energy at 298.15 K (Hartree): -419.174949
Enthalpy at 298.15 K (Hartree): -419.174005
Free energy at 298.15 K (Hartree): -419.215837
Heat capacity at 298.15 K (cal/mol K): 31.141
Atomization energy at 0 K (kcal/mol): -1799.3575846491
Atomization energy at 298.15 K (kcal/mol): -1811.1139657641
Atomization enthalpy at 298.15 K (kcal/mol): -1821.782873782
Atomization free energy at 298.15 K (kcal/mol): -1670.014174551