Molecule SMILES: CC1CC11COC(N)=N1
Rotational constants A, B, C (GHz): 3.81182, 1.08721, 0.99333
Dipole moment mu (Debye): 1.3726
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2036
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1262.5992
Zero-point vibrational energy (Hartree): 0.160083
Internal energy at 0 K (Hartree): -419.223576
Internal energy at 298.15 K (Hartree): -419.214877
Enthalpy at 298.15 K (Hartree): -419.213933
Free energy at 298.15 K (Hartree): -419.256952
Heat capacity at 298.15 K (cal/mol K): 33.261
Atomization energy at 0 K (kcal/mol): -1824.741578717
Atomization energy at 298.15 K (kcal/mol): -1836.1691451161
Atomization enthalpy at 298.15 K (kcal/mol): -1846.838053134
Atomization free energy at 298.15 K (kcal/mol): -1695.8142070861