Molecule SMILES: CCC12CN3C1C=CC23
Rotational constants A, B, C (GHz): 2.9117, 1.53101, 1.31153
Dipole moment mu (Debye): 1.9759
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0046
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1067.0225
Zero-point vibrational energy (Hartree): 0.172099
Internal energy at 0 K (Hartree): -365.937176
Internal energy at 298.15 K (Hartree): -365.929493
Enthalpy at 298.15 K (Hartree): -365.928549
Free energy at 298.15 K (Hartree): -365.96931
Heat capacity at 298.15 K (cal/mol K): 30.897
Atomization energy at 0 K (kcal/mol): -1930.303025224
Atomization energy at 298.15 K (kcal/mol): -1943.257948529
Atomization enthalpy at 298.15 K (kcal/mol): -1954.519852552
Atomization free energy at 298.15 K (kcal/mol): -1794.4749371201