Molecule SMILES: CC12C3CC4CN(C13)C24
Rotational constants A, B, C (GHz): 3.16956, 1.78066, 1.57753
Dipole moment mu (Debye): 1.5575
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 947.0354
Zero-point vibrational energy (Hartree): 0.173956
Internal energy at 0 K (Hartree): -365.962457
Internal energy at 298.15 K (Hartree): -365.955625
Enthalpy at 298.15 K (Hartree): -365.954681
Free energy at 298.15 K (Hartree): -365.993197
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1946.167080253
Atomization energy at 298.15 K (kcal/mol): -1959.6560137171
Atomization enthalpy at 298.15 K (kcal/mol): -1970.91791774
Atomization free energy at 298.15 K (kcal/mol): -1809.4642446031