Molecule SMILES: CC12CC1C1C3CN1C23
Rotational constants A, B, C (GHz): 3.54454, 1.62883, 1.42045
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 989.3921
Zero-point vibrational energy (Hartree): 0.173332
Internal energy at 0 K (Hartree): -365.931242
Internal energy at 298.15 K (Hartree): -365.924305
Enthalpy at 298.15 K (Hartree): -365.923361
Free energy at 298.15 K (Hartree): -365.962053
Heat capacity at 298.15 K (cal/mol K): 29.424
Atomization energy at 0 K (kcal/mol): -1926.5793868181
Atomization energy at 298.15 K (kcal/mol): -1940.0024318371
Atomization enthalpy at 298.15 K (kcal/mol): -1951.26433586
Atomization free energy at 298.15 K (kcal/mol): -1789.9211043071