Molecule SMILES: C1CC1C12NC1CC=C2
Rotational constants A, B, C (GHz): 3.4978, 1.26869, 1.12097
Dipole moment mu (Debye): 1.5775
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1164.6786
Zero-point vibrational energy (Hartree): 0.172716
Internal energy at 0 K (Hartree): -365.979754
Internal energy at 298.15 K (Hartree): -365.972016
Enthalpy at 298.15 K (Hartree): -365.971072
Free energy at 298.15 K (Hartree): -366.012027
Heat capacity at 298.15 K (cal/mol K): 31.212
Atomization energy at 0 K (kcal/mol): -1957.021103426
Atomization energy at 298.15 K (kcal/mol): -1969.941513736
Atomization enthalpy at 298.15 K (kcal/mol): -1981.203417759
Atomization free energy at 298.15 K (kcal/mol): -1821.280239073