Molecule SMILES: CCC12CN3C1C(C)C23
Rotational constants A, B, C (GHz): 2.34245, 1.57527, 1.12518
Dipole moment mu (Debye): 1.9742
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1191.7656
Zero-point vibrational energy (Hartree): 0.193778
Internal energy at 0 K (Hartree): -367.122575
Internal energy at 298.15 K (Hartree): -367.113739
Enthalpy at 298.15 K (Hartree): -367.112795
Free energy at 298.15 K (Hartree): -367.15616
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -2046.299946401
Atomization energy at 298.15 K (kcal/mol): -2060.3084573171
Atomization enthalpy at 298.15 K (kcal/mol): -2072.75635335
Atomization free energy at 298.15 K (kcal/mol): -1898.0114120841