Molecule SMILES: CC12CCC3C=CC1N23
Rotational constants A, B, C (GHz): 2.82985, 1.90843, 1.48125
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 964.1006
Zero-point vibrational energy (Hartree): 0.173745
Internal energy at 0 K (Hartree): -366.013629
Internal energy at 298.15 K (Hartree): -366.006465
Enthalpy at 298.15 K (Hartree): -366.005521
Free energy at 298.15 K (Hartree): -366.044622
Heat capacity at 298.15 K (cal/mol K): 29.998
Atomization energy at 0 K (kcal/mol): -1978.277970801
Atomization energy at 298.15 K (kcal/mol): -1991.5585712771
Atomization enthalpy at 298.15 K (kcal/mol): -2002.8204753
Atomization free energy at 298.15 K (kcal/mol): -1841.7338949281