Molecule SMILES: CCc1cc[nH]c1C
Rotational constants A, B, C (GHz): 3.01494, 1.7713, 1.21958
Dipole moment mu (Debye): 1.8363
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1042.1805
Zero-point vibrational energy (Hartree): 0.166002
Internal energy at 0 K (Hartree): -327.977893
Internal energy at 298.15 K (Hartree): -327.96921
Enthalpy at 298.15 K (Hartree): -327.968265
Free energy at 298.15 K (Hartree): -328.011855
Heat capacity at 298.15 K (cal/mol K): 31.667
Atomization energy at 0 K (kcal/mol): -1859.701360125
Atomization energy at 298.15 K (kcal/mol): -1871.139594177
Atomization enthalpy at 298.15 K (kcal/mol): -1881.808502195
Atomization free energy at 298.15 K (kcal/mol): -1734.1474768781