Molecule SMILES: CC12C3C1C1=CCN3C21
Rotational constants A, B, C (GHz): 4.21793, 1.62246, 1.4709
Dipole moment mu (Debye): 1.019
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): -0.0406
HOMO-LUMO gap (Hartree): 0.1581
Electronic spatial extent r2 (Bohr^2): 938.7163
Zero-point vibrational energy (Hartree): 0.147697
Internal energy at 0 K (Hartree): -364.667148
Internal energy at 298.15 K (Hartree): -364.660172
Enthalpy at 298.15 K (Hartree): -364.659228
Free energy at 298.15 K (Hartree): -364.697866
Heat capacity at 298.15 K (cal/mol K): 29.114
Atomization energy at 0 K (kcal/mol): -1761.2006448861
Atomization energy at 298.15 K (kcal/mol): -1772.8221115661
Atomization enthalpy at 298.15 K (kcal/mol): -1782.898023579
Atomization free energy at 298.15 K (kcal/mol): -1637.85496581