Molecule SMILES: Cc1ccn2c1CCC2
Rotational constants A, B, C (GHz): 2.9896, 1.54874, 1.05305
Dipole moment mu (Debye): 2.0095
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.1875
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1164.6599
Zero-point vibrational energy (Hartree): 0.173884
Internal energy at 0 K (Hartree): -366.070396
Internal energy at 298.15 K (Hartree): -366.062242
Enthalpy at 298.15 K (Hartree): -366.061298
Free energy at 298.15 K (Hartree): -366.103363
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -2013.8997742041
Atomization energy at 298.15 K (kcal/mol): -2026.5591407701
Atomization enthalpy at 298.15 K (kcal/mol): -2037.821044793
Atomization free energy at 298.15 K (kcal/mol): -1878.5944010971