Molecule SMILES: CC12C3CC3N3C1CC23
Rotational constants A, B, C (GHz): 2.80888, 2.02571, 1.48341
Dipole moment mu (Debye): 1.6139
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 949.138
Zero-point vibrational energy (Hartree): 0.172903
Internal energy at 0 K (Hartree): -365.929376
Internal energy at 298.15 K (Hartree): -365.922456
Enthalpy at 298.15 K (Hartree): -365.921511
Free energy at 298.15 K (Hartree): -365.960059
Heat capacity at 298.15 K (cal/mol K): 29.778
Atomization energy at 0 K (kcal/mol): -1925.408455024
Atomization energy at 298.15 K (kcal/mol): -1938.8421676961
Atomization enthalpy at 298.15 K (kcal/mol): -1950.10344421
Atomization free energy at 298.15 K (kcal/mol): -1788.6698513611