Molecule SMILES: CCC12C3CN(C13)C2C
Rotational constants A, B, C (GHz): 2.65435, 1.47953, 1.18231
Dipole moment mu (Debye): 1.7875
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1164.7299
Zero-point vibrational energy (Hartree): 0.19441
Internal energy at 0 K (Hartree): -367.14479
Internal energy at 298.15 K (Hartree): -367.136039
Enthalpy at 298.15 K (Hartree): -367.135095
Free energy at 298.15 K (Hartree): -367.178024
Heat capacity at 298.15 K (cal/mol K): 34.136
Atomization energy at 0 K (kcal/mol): -2060.240058836
Atomization energy at 298.15 K (kcal/mol): -2074.3019080171
Atomization enthalpy at 298.15 K (kcal/mol): -2086.74980405
Atomization free energy at 298.15 K (kcal/mol): -1911.7312688601