Molecule SMILES: CCC1=CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.94248, 1.21438, 1.10818
Dipole moment mu (Debye): 1.8247
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1186.3363
Zero-point vibrational energy (Hartree): 0.172794
Internal energy at 0 K (Hartree): -365.978945
Internal energy at 298.15 K (Hartree): -365.971199
Enthalpy at 298.15 K (Hartree): -365.970255
Free energy at 298.15 K (Hartree): -366.011442
Heat capacity at 298.15 K (cal/mol K): 30.623
Atomization energy at 0 K (kcal/mol): -1956.5134486451
Atomization energy at 298.15 K (kcal/mol): -1969.4288388831
Atomization enthalpy at 298.15 K (kcal/mol): -1980.690742906
Atomization free energy at 298.15 K (kcal/mol): -1820.9131463081