Molecule SMILES: Cn1cc2c(c1)CCC2
Rotational constants A, B, C (GHz): 4.47348, 1.1707, 0.95673
Dipole moment mu (Debye): 1.6296
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1266.0285
Zero-point vibrational energy (Hartree): 0.174065
Internal energy at 0 K (Hartree): -366.059729
Internal energy at 298.15 K (Hartree): -366.051663
Enthalpy at 298.15 K (Hartree): -366.050719
Free energy at 298.15 K (Hartree): -366.092348
Heat capacity at 298.15 K (cal/mol K): 31.166
Atomization energy at 0 K (kcal/mol): -2007.206135701
Atomization energy at 298.15 K (kcal/mol): -2019.9207230591
Atomization enthalpy at 298.15 K (kcal/mol): -2031.182627082
Atomization free energy at 298.15 K (kcal/mol): -1871.682389462