Molecule SMILES: OC12CCC1C1CN1C2
Rotational constants A, B, C (GHz): 2.65395, 1.76093, 1.39799
Dipole moment mu (Debye): 1.9818
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 996.2314
Zero-point vibrational energy (Hartree): 0.172596
Internal energy at 0 K (Hartree): -403.111747
Internal energy at 298.15 K (Hartree): -403.104104
Enthalpy at 298.15 K (Hartree): -403.10316
Free energy at 298.15 K (Hartree): -403.143468
Heat capacity at 298.15 K (cal/mol K): 31.328
Atomization energy at 0 K (kcal/mol): -1903.1720461
Atomization energy at 298.15 K (kcal/mol): -1916.151442256
Atomization enthalpy at 298.15 K (kcal/mol): -1927.413346279
Atomization free energy at 298.15 K (kcal/mol): -1766.8287731071