Molecule SMILES: CC(C)CC1COC1=N
Rotational constants A, B, C (GHz): 3.00186, 0.97975, 0.7788
Dipole moment mu (Debye): 2.3956
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1512.0418
Zero-point vibrational energy (Hartree): 0.193508
Internal energy at 0 K (Hartree): -404.357502
Internal energy at 298.15 K (Hartree): -404.347676
Enthalpy at 298.15 K (Hartree): -404.346731
Free energy at 298.15 K (Hartree): -404.392933
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -2057.0429004811
Atomization energy at 298.15 K (kcal/mol): -2070.4295499781
Atomization enthalpy at 298.15 K (kcal/mol): -2082.876818502
Atomization free energy at 298.15 K (kcal/mol): -1909.6567241061