Molecule SMILES: O=C1C=CC2COCC12
Rotational constants A, B, C (GHz): 2.79777, 1.75029, 1.27211
Dipole moment mu (Debye): 3.678
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.05
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 986.2271
Zero-point vibrational energy (Hartree): 0.138756
Internal energy at 0 K (Hartree): -421.865586
Internal energy at 298.15 K (Hartree): -421.858598
Enthalpy at 298.15 K (Hartree): -421.857654
Free energy at 298.15 K (Hartree): -421.897375
Heat capacity at 298.15 K (cal/mol K): 27.117
Atomization energy at 0 K (kcal/mol): -1761.3173615601
Atomization energy at 298.15 K (kcal/mol): -1772.0421178791
Atomization enthalpy at 298.15 K (kcal/mol): -1781.525033887
Atomization free energy at 298.15 K (kcal/mol): -1645.1252850841