Molecule SMILES: CN1CC11COC1=N
Rotational constants A, B, C (GHz): 3.76815, 1.69071, 1.41791
Dipole moment mu (Debye): 3.4547
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 915.4962
Zero-point vibrational energy (Hartree): 0.130289
Internal energy at 0 K (Hartree): -379.879379
Internal energy at 298.15 K (Hartree): -379.871879
Enthalpy at 298.15 K (Hartree): -379.870934
Free energy at 298.15 K (Hartree): -379.911091
Heat capacity at 298.15 K (cal/mol K): 27.827
Atomization energy at 0 K (kcal/mol): -1512.945534306
Atomization energy at 298.15 K (kcal/mol): -1522.459198255
Atomization enthalpy at 298.15 K (kcal/mol): -1531.349118258
Atomization free energy at 298.15 K (kcal/mol): -1405.472067876