Molecule SMILES: CCC1(C)COC=NC1
Rotational constants A, B, C (GHz): 3.05945, 1.20233, 1.09135
Dipole moment mu (Debye): 2.2493
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1230.373
Zero-point vibrational energy (Hartree): 0.194908
Internal energy at 0 K (Hartree): -404.370357
Internal energy at 298.15 K (Hartree): -404.361072
Enthalpy at 298.15 K (Hartree): -404.360127
Free energy at 298.15 K (Hartree): -404.40406
Heat capacity at 298.15 K (cal/mol K): 35.327
Atomization energy at 0 K (kcal/mol): -2065.1095286761
Atomization energy at 298.15 K (kcal/mol): -2078.835660542
Atomization enthalpy at 298.15 K (kcal/mol): -2091.282929066
Atomization free energy at 298.15 K (kcal/mol): -1916.6390167491