Molecule SMILES: CCC12C3C1N1CC2C31
Rotational constants A, B, C (GHz): 3.27981, 1.55997, 1.35592
Dipole moment mu (Debye): 1.7975
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1029.4117
Zero-point vibrational energy (Hartree): 0.172275
Internal energy at 0 K (Hartree): -365.921146
Internal energy at 298.15 K (Hartree): -365.913752
Enthalpy at 298.15 K (Hartree): -365.912808
Free energy at 298.15 K (Hartree): -365.953029
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1920.2440559541
Atomization energy at 298.15 K (kcal/mol): -1933.3803293601
Atomization enthalpy at 298.15 K (kcal/mol): -1944.642233383
Atomization free energy at 298.15 K (kcal/mol): -1784.2584630911