Molecule SMILES: CC1(C2(CC2)OC=N1)C
Rotational constants A, B, C (GHz): 2.19808, 1.8175, 1.40833
Dipole moment mu (Debye): 1.5222
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1037.0494
Zero-point vibrational energy (Hartree): 0.170292
Internal energy at 0 K (Hartree): -403.157241
Internal energy at 298.15 K (Hartree): -403.148596
Enthalpy at 298.15 K (Hartree): -403.147652
Free energy at 298.15 K (Hartree): -403.190579
Heat capacity at 298.15 K (cal/mol K): 33.834
Atomization energy at 0 K (kcal/mol): -1931.719940546
Atomization energy at 298.15 K (kcal/mol): -1944.070572684
Atomization enthalpy at 298.15 K (kcal/mol): -1955.332476707
Atomization free energy at 298.15 K (kcal/mol): -1796.391349606