Molecule SMILES: CC12C3OC1C1CC3N21
Rotational constants A, B, C (GHz): 3.09496, 1.94848, 1.75686
Dipole moment mu (Debye): 0.4013
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 868.3737
Zero-point vibrational energy (Hartree): 0.149584
Internal energy at 0 K (Hartree): -401.864743
Internal energy at 298.15 K (Hartree): -401.858257
Enthalpy at 298.15 K (Hartree): -401.857312
Free energy at 298.15 K (Hartree): -401.895176
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1748.517432978
Atomization energy at 298.15 K (kcal/mol): -1760.445751559
Atomization enthalpy at 298.15 K (kcal/mol): -1770.521036063
Atomization free energy at 298.15 K (kcal/mol): -1624.736890165