Molecule SMILES: CC12C3CC4OC1C4N23
Rotational constants A, B, C (GHz): 3.09003, 1.90223, 1.63968
Dipole moment mu (Debye): 0.4107
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 892.9285
Zero-point vibrational energy (Hartree): 0.149811
Internal energy at 0 K (Hartree): -401.898659
Internal energy at 298.15 K (Hartree): -401.892045
Enthalpy at 298.15 K (Hartree): -401.8911
Free energy at 298.15 K (Hartree): -401.929276
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1769.8000282221
Atomization energy at 298.15 K (kcal/mol): -1781.6480256511
Atomization enthalpy at 298.15 K (kcal/mol): -1791.723310155
Atomization free energy at 298.15 K (kcal/mol): -1646.1349470651