Molecule SMILES: CC1OC11CC2NC12C
Rotational constants A, B, C (GHz): 2.87536, 1.34973, 1.14693
Dipole moment mu (Debye): 1.2135
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1168.5426
Zero-point vibrational energy (Hartree): 0.169402
Internal energy at 0 K (Hartree): -403.092744
Internal energy at 298.15 K (Hartree): -403.083819
Enthalpy at 298.15 K (Hartree): -403.082875
Free energy at 298.15 K (Hartree): -403.125991
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1891.247492573
Atomization energy at 298.15 K (kcal/mol): -1903.422422191
Atomization enthalpy at 298.15 K (kcal/mol): -1914.684326214
Atomization free energy at 298.15 K (kcal/mol): -1755.861798314