Molecule SMILES: CN1C2COC3C2C13C
Rotational constants A, B, C (GHz): 2.55262, 1.87938, 1.49997
Dipole moment mu (Debye): 0.8388
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.1925
LUMO energy (Hartree): 0.0937
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 981.108
Zero-point vibrational energy (Hartree): 0.171467
Internal energy at 0 K (Hartree): -403.101988
Internal energy at 298.15 K (Hartree): -403.094045
Enthalpy at 298.15 K (Hartree): -403.093101
Free energy at 298.15 K (Hartree): -403.133823
Heat capacity at 298.15 K (cal/mol K): 31.68
Atomization energy at 0 K (kcal/mol): -1897.048185769
Atomization energy at 298.15 K (kcal/mol): -1909.839329225
Atomization enthalpy at 298.15 K (kcal/mol): -1921.101233248
Atomization free energy at 298.15 K (kcal/mol): -1760.776448802