Molecule SMILES: CCC1(C)CCOC=N1
Rotational constants A, B, C (GHz): 3.01586, 1.20654, 1.08736
Dipole moment mu (Debye): 1.9067
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1240.379
Zero-point vibrational energy (Hartree): 0.194748
Internal energy at 0 K (Hartree): -404.375123
Internal energy at 298.15 K (Hartree): -404.36589
Enthalpy at 298.15 K (Hartree): -404.364946
Free energy at 298.15 K (Hartree): -404.408755
Heat capacity at 298.15 K (cal/mol K): 35.414
Atomization energy at 0 K (kcal/mol): -2068.10023657
Atomization energy at 298.15 K (kcal/mol): -2081.8589989041
Atomization enthalpy at 298.15 K (kcal/mol): -2094.306894937
Atomization free energy at 298.15 K (kcal/mol): -1919.5851715041