Molecule SMILES: CCC12CC3N1CC23C
Rotational constants A, B, C (GHz): 2.65884, 1.37277, 1.32266
Dipole moment mu (Debye): 1.8392
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0909
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1150.7641
Zero-point vibrational energy (Hartree): 0.193565
Internal energy at 0 K (Hartree): -367.132463
Internal energy at 298.15 K (Hartree): -367.123609
Enthalpy at 298.15 K (Hartree): -367.122664
Free energy at 298.15 K (Hartree): -367.165666
Heat capacity at 298.15 K (cal/mol K): 34.579
Atomization energy at 0 K (kcal/mol): -2052.504755393
Atomization energy at 298.15 K (kcal/mol): -2066.5019711471
Atomization enthalpy at 298.15 K (kcal/mol): -2078.949239671
Atomization free energy at 298.15 K (kcal/mol): -1903.9765126381