Molecule SMILES: c1c[nH]cc1C2CCC2
Rotational constants A, B, C (GHz): 4.75678, 0.94113, 0.89668
Dipole moment mu (Debye): 1.8292
Isotropic polarizability alpha (Bohr^3): 86.1
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1367.6041
Zero-point vibrational energy (Hartree): 0.173765
Internal energy at 0 K (Hartree): -366.038526
Internal energy at 298.15 K (Hartree): -366.030469
Enthalpy at 298.15 K (Hartree): -366.029525
Free energy at 298.15 K (Hartree): -366.072771
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1993.9010623741
Atomization energy at 298.15 K (kcal/mol): -2006.6212973131
Atomization enthalpy at 298.15 K (kcal/mol): -2017.883201336
Atomization free energy at 298.15 K (kcal/mol): -1859.3976457691