Molecule SMILES: Cc1c[nH]c2c1CCC2
Rotational constants A, B, C (GHz): 2.95118, 1.49932, 1.02291
Dipole moment mu (Debye): 1.5896
Isotropic polarizability alpha (Bohr^3): 87.02
HOMO energy (Hartree): -0.1847
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1190.3585
Zero-point vibrational energy (Hartree): 0.173926
Internal energy at 0 K (Hartree): -366.067114
Internal energy at 298.15 K (Hartree): -366.05887
Enthalpy at 298.15 K (Hartree): -366.057926
Free energy at 298.15 K (Hartree): -366.099773
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -2011.840289666
Atomization energy at 298.15 K (kcal/mol): -2024.4431804221
Atomization enthalpy at 298.15 K (kcal/mol): -2035.705084445
Atomization free energy at 298.15 K (kcal/mol): -1876.3416437871