Molecule SMILES: ON=C1C2CC2C1C=O
Rotational constants A, B, C (GHz): 2.26006, 1.62705, 1.06574
Dipole moment mu (Debye): 2.1283
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1103.4271
Zero-point vibrational energy (Hartree): 0.122645
Internal energy at 0 K (Hartree): -437.815634
Internal energy at 298.15 K (Hartree): -437.807344
Enthalpy at 298.15 K (Hartree): -437.8064
Free energy at 298.15 K (Hartree): -437.848864
Heat capacity at 298.15 K (cal/mol K): 30.636
Atomization energy at 0 K (kcal/mol): -1581.367860648
Atomization energy at 298.15 K (kcal/mol): -1590.3864199961
Atomization enthalpy at 298.15 K (kcal/mol): -1599.276339999
Atomization free energy at 298.15 K (kcal/mol): -1472.457398608