Molecule SMILES: c1c(onn1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.80724, 1.2816, 1.04211
Dipole moment mu (Debye): 3.7667
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1099.9766
Zero-point vibrational energy (Hartree): 0.111637
Internal energy at 0 K (Hartree): -453.905317
Internal energy at 298.15 K (Hartree): -453.897601
Enthalpy at 298.15 K (Hartree): -453.896656
Free energy at 298.15 K (Hartree): -453.937793
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1489.0405789511
Atomization energy at 298.15 K (kcal/mol): -1497.530148212
Atomization enthalpy at 298.15 K (kcal/mol): -1505.826444701
Atomization free energy at 298.15 K (kcal/mol): -1386.034349092