Molecule SMILES: c1cc[nH]c1
Rotational constants A, B, C (GHz): 9.17136, 9.04195, 4.5531
Dipole moment mu (Debye): 1.8689
Isotropic polarizability alpha (Bohr^3): 43.14
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 303.9808
Zero-point vibrational energy (Hartree): 0.082433
Internal energy at 0 K (Hartree): -210.101789
Internal energy at 298.15 K (Hartree): -210.097816
Enthalpy at 298.15 K (Hartree): -210.096872
Free energy at 298.15 K (Hartree): -210.12818
Heat capacity at 298.15 K (cal/mol K): 14.821
Atomization energy at 0 K (kcal/mol): -1022.510227775
Atomization energy at 298.15 K (kcal/mol): -1028.905171994
Atomization enthalpy at 298.15 K (kcal/mol): -1034.239626003
Atomization free energy at 298.15 K (kcal/mol): -959.69971442