Molecule SMILES: C1OC1C12CN3C1CC23
Rotational constants A, B, C (GHz): 3.45566, 1.4758, 1.25255
Dipole moment mu (Debye): 1.9024
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1028.0744
Zero-point vibrational energy (Hartree): 0.148314
Internal energy at 0 K (Hartree): -401.818785
Internal energy at 298.15 K (Hartree): -401.811626
Enthalpy at 298.15 K (Hartree): -401.810682
Free energy at 298.15 K (Hartree): -401.850774
Heat capacity at 298.15 K (cal/mol K): 28.16
Atomization energy at 0 K (kcal/mol): -1719.678374356
Atomization energy at 298.15 K (kcal/mol): -1731.18437938
Atomization enthalpy at 298.15 K (kcal/mol): -1741.260291393
Atomization free energy at 298.15 K (kcal/mol): -1596.8742355471