Molecule SMILES: c1c(nco1)C2(CC2)O
Rotational constants A, B, C (GHz): 3.75167, 1.26584, 1.02817
Dipole moment mu (Debye): 1.3221
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1127.8321
Zero-point vibrational energy (Hartree): 0.124878
Internal energy at 0 K (Hartree): -437.897507
Internal energy at 298.15 K (Hartree): -437.889845
Enthalpy at 298.15 K (Hartree): -437.888901
Free energy at 298.15 K (Hartree): -437.929914
Heat capacity at 298.15 K (cal/mol K): 29.316
Atomization energy at 0 K (kcal/mol): -1632.7439050051
Atomization energy at 298.15 K (kcal/mol): -1642.1565400051
Atomization enthalpy at 298.15 K (kcal/mol): -1651.046460008
Atomization free energy at 298.15 K (kcal/mol): -1523.317003058