Molecule SMILES: Cn1ccc(n1)N2CC2
Rotational constants A, B, C (GHz): 4.29746, 1.11092, 0.93014
Dipole moment mu (Debye): 2.2078
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1272.86
Zero-point vibrational energy (Hartree): 0.149127
Internal energy at 0 K (Hartree): -398.118117
Internal energy at 298.15 K (Hartree): -398.109736
Enthalpy at 298.15 K (Hartree): -398.108792
Free energy at 298.15 K (Hartree): -398.152288
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1746.636788505
Atomization energy at 298.15 K (kcal/mol): -1757.375350022
Atomization enthalpy at 298.15 K (kcal/mol): -1767.451262035
Atomization free energy at 298.15 K (kcal/mol): -1624.841684168