Molecule SMILES: c1c(c(no1)O)C2CC2
Rotational constants A, B, C (GHz): 3.05162, 1.30964, 0.97434
Dipole moment mu (Debye): 2.1496
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0002
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1176.3635
Zero-point vibrational energy (Hartree): 0.125167
Internal energy at 0 K (Hartree): -437.867104
Internal energy at 298.15 K (Hartree): -437.85938
Enthalpy at 298.15 K (Hartree): -437.858435
Free energy at 298.15 K (Hartree): -437.900409
Heat capacity at 298.15 K (cal/mol K): 29.051
Atomization energy at 0 K (kcal/mol): -1613.665748878
Atomization energy at 298.15 K (kcal/mol): -1623.03947832
Atomization enthalpy at 298.15 K (kcal/mol): -1631.928770814
Atomization free energy at 298.15 K (kcal/mol): -1504.802350013