Molecule SMILES: c1cc([nH]c1)C2CCC2
Rotational constants A, B, C (GHz): 4.7636, 0.95319, 0.90799
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.192
LUMO energy (Hartree): 0.0469
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1357.6187
Zero-point vibrational energy (Hartree): 0.173815
Internal energy at 0 K (Hartree): -366.040947
Internal energy at 298.15 K (Hartree): -366.032912
Enthalpy at 298.15 K (Hartree): -366.031967
Free energy at 298.15 K (Hartree): -366.074955
Heat capacity at 298.15 K (cal/mol K): 31.106
Atomization energy at 0 K (kcal/mol): -1995.4202616631
Atomization energy at 298.15 K (kcal/mol): -2008.1543018001
Atomization enthalpy at 298.15 K (kcal/mol): -2019.415578314
Atomization free energy at 298.15 K (kcal/mol): -1860.7681254251