Molecule SMILES: CN1CC1C1COC1=N
Rotational constants A, B, C (GHz): 2.89691, 1.27307, 1.06267
Dipole moment mu (Debye): 1.9873
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1183.5233
Zero-point vibrational energy (Hartree): 0.159628
Internal energy at 0 K (Hartree): -419.165592
Internal energy at 298.15 K (Hartree): -419.156989
Enthalpy at 298.15 K (Hartree): -419.156045
Free energy at 298.15 K (Hartree): -419.199232
Heat capacity at 298.15 K (cal/mol K): 31.978
Atomization energy at 0 K (kcal/mol): -1788.356096861
Atomization energy at 298.15 K (kcal/mol): -1799.8439041241
Atomization enthalpy at 298.15 K (kcal/mol): -1810.512812142
Atomization free energy at 298.15 K (kcal/mol): -1659.594387606