Molecule SMILES: CCC1OC=NC1(C)C
Rotational constants A, B, C (GHz): 2.37708, 1.35483, 1.0941
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1246.7739
Zero-point vibrational energy (Hartree): 0.193477
Internal energy at 0 K (Hartree): -404.381614
Internal energy at 298.15 K (Hartree): -404.37193
Enthalpy at 298.15 K (Hartree): -404.370986
Free energy at 298.15 K (Hartree): -404.416112
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -2072.1733974891
Atomization energy at 298.15 K (kcal/mol): -2085.649153264
Atomization enthalpy at 298.15 K (kcal/mol): -2098.097049297
Atomization free energy at 298.15 K (kcal/mol): -1924.201755217