Molecule SMILES: O=CCC1C=CC2OC12
Rotational constants A, B, C (GHz): 3.92476, 1.03969, 0.92821
Dipole moment mu (Debye): 3.3327
Isotropic polarizability alpha (Bohr^3): 73.4
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1248.8088
Zero-point vibrational energy (Hartree): 0.135117
Internal energy at 0 K (Hartree): -421.815546
Internal energy at 298.15 K (Hartree): -421.80753
Enthalpy at 298.15 K (Hartree): -421.806586
Free energy at 298.15 K (Hartree): -421.849419
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1729.9168112001
Atomization energy at 298.15 K (kcal/mol): -1739.9964882671
Atomization enthalpy at 298.15 K (kcal/mol): -1749.479404275
Atomization free energy at 298.15 K (kcal/mol): -1615.0324634801