Molecule SMILES: O=C1COC2CNC=C12
Rotational constants A, B, C (GHz): 3.07828, 1.597, 1.10466
Dipole moment mu (Debye): 4.3908
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1043.7423
Zero-point vibrational energy (Hartree): 0.126656
Internal energy at 0 K (Hartree): -437.901166
Internal energy at 298.15 K (Hartree): -437.89394
Enthalpy at 298.15 K (Hartree): -437.892996
Free energy at 298.15 K (Hartree): -437.933096
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1635.0399604361
Atomization energy at 298.15 K (kcal/mol): -1644.72618936
Atomization enthalpy at 298.15 K (kcal/mol): -1653.616109363
Atomization free energy at 298.15 K (kcal/mol): -1525.313736696