Molecule SMILES: CC1CC11COC(C)=N1
Rotational constants A, B, C (GHz): 3.77319, 1.07296, 0.98154
Dipole moment mu (Debye): 1.0197
Isotropic polarizability alpha (Bohr^3): 82.5
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1305.9693
Zero-point vibrational energy (Hartree): 0.170494
Internal energy at 0 K (Hartree): -403.168408
Internal energy at 298.15 K (Hartree): -403.159394
Enthalpy at 298.15 K (Hartree): -403.15845
Free energy at 298.15 K (Hartree): -403.202183
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1938.7273335491
Atomization energy at 298.15 K (kcal/mol): -1950.8464148661
Atomization enthalpy at 298.15 K (kcal/mol): -1962.108318889
Atomization free energy at 298.15 K (kcal/mol): -1803.672964042