Molecule SMILES: CCC12NC1C1C(C)C21
Rotational constants A, B, C (GHz): 3.30638, 1.17531, 1.09718
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0761
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1255.1711
Zero-point vibrational energy (Hartree): 0.193504
Internal energy at 0 K (Hartree): -367.12727
Internal energy at 298.15 K (Hartree): -367.118037
Enthalpy at 298.15 K (Hartree): -367.117093
Free energy at 298.15 K (Hartree): -367.161564
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -2049.246101156
Atomization energy at 298.15 K (kcal/mol): -2063.0054909991
Atomization enthalpy at 298.15 K (kcal/mol): -2075.453387032
Atomization free energy at 298.15 K (kcal/mol): -1901.40247072