Molecule SMILES: COC=NC1CC(C)C1
Rotational constants A, B, C (GHz): 7.02421, 0.57064, 0.56196
Dipole moment mu (Debye): 2.8118
Isotropic polarizability alpha (Bohr^3): 90.53
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 2064.9294
Zero-point vibrational energy (Hartree): 0.192403
Internal energy at 0 K (Hartree): -404.337324
Internal energy at 298.15 K (Hartree): -404.327045
Enthalpy at 298.15 K (Hartree): -404.3261
Free energy at 298.15 K (Hartree): -404.373872
Heat capacity at 298.15 K (cal/mol K): 36.476
Atomization energy at 0 K (kcal/mol): -2044.381023879
Atomization energy at 298.15 K (kcal/mol): -2057.4834117991
Atomization enthalpy at 298.15 K (kcal/mol): -2069.930680323
Atomization free energy at 298.15 K (kcal/mol): -1897.695775057