Molecule SMILES: c1cc([nH]c1C2CC2)O
Rotational constants A, B, C (GHz): 4.58869, 0.97703, 0.84608
Dipole moment mu (Debye): 0.8434
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1355.1791
Zero-point vibrational energy (Hartree): 0.148703
Internal energy at 0 K (Hartree): -401.969399
Internal energy at 298.15 K (Hartree): -401.960949
Enthalpy at 298.15 K (Hartree): -401.960005
Free energy at 298.15 K (Hartree): -402.002968
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1814.1900148821
Atomization energy at 298.15 K (kcal/mol): -1824.885905787
Atomization enthalpy at 298.15 K (kcal/mol): -1834.9618178
Atomization free energy at 298.15 K (kcal/mol): -1692.3773402931