Molecule SMILES: Cn1cccc1N2CC2
Rotational constants A, B, C (GHz): 2.97961, 1.46309, 1.04713
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 84.07
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1159.8972
Zero-point vibrational energy (Hartree): 0.160536
Internal energy at 0 K (Hartree): -382.07005
Internal energy at 298.15 K (Hartree): -382.061558
Enthalpy at 298.15 K (Hartree): -382.060614
Free energy at 298.15 K (Hartree): -382.103663
Heat capacity at 298.15 K (cal/mol K): 31.752
Atomization energy at 0 K (kcal/mol): -1865.078484746
Atomization energy at 298.15 K (kcal/mol): -1876.636573017
Atomization enthalpy at 298.15 K (kcal/mol): -1887.305481035
Atomization free energy at 298.15 K (kcal/mol): -1736.55585642