Molecule SMILES: Cc1cc(n2c1CC2)O
Rotational constants A, B, C (GHz): 2.23349, 1.78386, 1.016
Dipole moment mu (Debye): 0.7815
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1162.5097
Zero-point vibrational energy (Hartree): 0.148183
Internal energy at 0 K (Hartree): -401.950916
Internal energy at 298.15 K (Hartree): -401.942321
Enthalpy at 298.15 K (Hartree): -401.941377
Free energy at 298.15 K (Hartree): -401.984213
Heat capacity at 298.15 K (cal/mol K): 31.894
Atomization energy at 0 K (kcal/mol): -1802.591766035
Atomization energy at 298.15 K (kcal/mol): -1813.1966681351
Atomization enthalpy at 298.15 K (kcal/mol): -1823.272580148
Atomization free energy at 298.15 K (kcal/mol): -1680.6084089981