Molecule SMILES: CCC1=CC2(CN2)CC1
Rotational constants A, B, C (GHz): 3.89872, 0.93664, 0.85004
Dipole moment mu (Debye): 1.6992
Isotropic polarizability alpha (Bohr^3): 91.7
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1466.6705
Zero-point vibrational energy (Hartree): 0.195145
Internal energy at 0 K (Hartree): -367.211335
Internal energy at 298.15 K (Hartree): -367.202211
Enthalpy at 298.15 K (Hartree): -367.201266
Free energy at 298.15 K (Hartree): -367.245737
Heat capacity at 298.15 K (cal/mol K): 34.665
Atomization energy at 0 K (kcal/mol): -2101.9976452411
Atomization energy at 298.15 K (kcal/mol): -2115.8254335651
Atomization enthalpy at 298.15 K (kcal/mol): -2128.272702089
Atomization free energy at 298.15 K (kcal/mol): -1954.2217857771