Molecule SMILES: OC12CCC1C1NC1C2
Rotational constants A, B, C (GHz): 2.64705, 1.78555, 1.40886
Dipole moment mu (Debye): 1.2781
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 990.4654
Zero-point vibrational energy (Hartree): 0.173089
Internal energy at 0 K (Hartree): -403.122138
Internal energy at 298.15 K (Hartree): -403.11458
Enthalpy at 298.15 K (Hartree): -403.113636
Free energy at 298.15 K (Hartree): -403.153673
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1909.6924921191
Atomization energy at 298.15 K (kcal/mol): -1922.7252265401
Atomization enthalpy at 298.15 K (kcal/mol): -1933.987130563
Atomization free energy at 298.15 K (kcal/mol): -1773.2325024521