Molecule SMILES: C1CC2C3OC4C1N2C34
Rotational constants A, B, C (GHz): 2.91402, 2.15819, 2.02692
Dipole moment mu (Debye): 0.1278
Isotropic polarizability alpha (Bohr^3): 72.26
HOMO energy (Hartree): -0.2123
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 806.5288
Zero-point vibrational energy (Hartree): 0.151829
Internal energy at 0 K (Hartree): -401.890818
Internal energy at 298.15 K (Hartree): -401.884978
Enthalpy at 298.15 K (Hartree): -401.884034
Free energy at 298.15 K (Hartree): -401.920817
Heat capacity at 298.15 K (cal/mol K): 25.048
Atomization energy at 0 K (kcal/mol): -1764.8797301531
Atomization energy at 298.15 K (kcal/mol): -1777.213419548
Atomization enthalpy at 298.15 K (kcal/mol): -1787.289331561
Atomization free energy at 298.15 K (kcal/mol): -1640.826848434