Molecule SMILES: CC1OC11C2NC2C1C
Rotational constants A, B, C (GHz): 2.55658, 1.42641, 1.20031
Dipole moment mu (Debye): 1.4825
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1146.0727
Zero-point vibrational energy (Hartree): 0.169668
Internal energy at 0 K (Hartree): -403.086799
Internal energy at 298.15 K (Hartree): -403.077968
Enthalpy at 298.15 K (Hartree): -403.077024
Free energy at 298.15 K (Hartree): -403.120044
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1887.516951568
Atomization energy at 298.15 K (kcal/mol): -1899.750867032
Atomization enthalpy at 298.15 K (kcal/mol): -1911.012771055
Atomization free energy at 298.15 K (kcal/mol): -1752.130002291