Molecule SMILES: OC1C2NC2C2CC12O
Rotational constants A, B, C (GHz): 2.46726, 1.84061, 1.37353
Dipole moment mu (Debye): 1.8967
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 972.5052
Zero-point vibrational energy (Hartree): 0.148841
Internal energy at 0 K (Hartree): -439.040254
Internal energy at 298.15 K (Hartree): -439.032603
Enthalpy at 298.15 K (Hartree): -439.031659
Free energy at 298.15 K (Hartree): -439.071903
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1721.976312314
Atomization energy at 298.15 K (kcal/mol): -1733.172955401
Atomization enthalpy at 298.15 K (kcal/mol): -1743.248867414
Atomization free energy at 298.15 K (kcal/mol): -1598.7027967731