Molecule SMILES: CC12C3NC3C3C1CN23
Rotational constants A, B, C (GHz): 2.91407, 2.02214, 1.50504
Dipole moment mu (Debye): 1.0567
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 923.0603
Zero-point vibrational energy (Hartree): 0.161761
Internal energy at 0 K (Hartree): -381.969464
Internal energy at 298.15 K (Hartree): -381.962666
Enthalpy at 298.15 K (Hartree): -381.961722
Free energy at 298.15 K (Hartree): -382.00012
Heat capacity at 298.15 K (cal/mol K): 28.873
Atomization energy at 0 K (kcal/mol): -1801.9598644721
Atomization energy at 298.15 K (kcal/mol): -1814.5809529891
Atomization enthalpy at 298.15 K (kcal/mol): -1825.249861007
Atomization free energy at 298.15 K (kcal/mol): -1671.581692033