Molecule SMILES: CC12C3C4CN(C14)C23C
Rotational constants A, B, C (GHz): 2.64441, 1.93999, 1.45944
Dipole moment mu (Debye): 1.5191
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.212
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 986.9855
Zero-point vibrational energy (Hartree): 0.171303
Internal energy at 0 K (Hartree): -365.931905
Internal energy at 298.15 K (Hartree): -365.924133
Enthalpy at 298.15 K (Hartree): -365.923189
Free energy at 298.15 K (Hartree): -365.963608
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1926.995425285
Atomization energy at 298.15 K (kcal/mol): -1939.894500289
Atomization enthalpy at 298.15 K (kcal/mol): -1951.156404312
Atomization free energy at 298.15 K (kcal/mol): -1790.8968808021