Molecule SMILES: c1ccn(c1)CC2CC2
Rotational constants A, B, C (GHz): 4.61178, 0.93288, 0.85635
Dipole moment mu (Debye): 2.1231
Isotropic polarizability alpha (Bohr^3): 85.45
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1403.0066
Zero-point vibrational energy (Hartree): 0.172962
Internal energy at 0 K (Hartree): -366.03126
Internal energy at 298.15 K (Hartree): -366.022979
Enthalpy at 298.15 K (Hartree): -366.022034
Free energy at 298.15 K (Hartree): -366.06553
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1989.34158198
Atomization energy at 298.15 K (kcal/mol): -2001.9212549031
Atomization enthalpy at 298.15 K (kcal/mol): -2013.182531417
Atomization free energy at 298.15 K (kcal/mol): -1854.8538531001