Molecule SMILES: CC12CC3C4C1C2N34
Rotational constants A, B, C (GHz): 4.41471, 2.32253, 1.96717
Dipole moment mu (Debye): 1.9108
Isotropic polarizability alpha (Bohr^3): 69.61
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 738.9624
Zero-point vibrational energy (Hartree): 0.144149
Internal energy at 0 K (Hartree): -326.673242
Internal energy at 298.15 K (Hartree): -326.667185
Enthalpy at 298.15 K (Hartree): -326.666241
Free energy at 298.15 K (Hartree): -326.702895
Heat capacity at 298.15 K (cal/mol K): 25.234
Atomization energy at 0 K (kcal/mol): -1668.8727356801
Atomization energy at 298.15 K (kcal/mol): -1680.1817028781
Atomization enthalpy at 298.15 K (kcal/mol): -1689.665246395
Atomization free energy at 298.15 K (kcal/mol): -1553.9858779241