Molecule SMILES: CC1=CC2OC1C21CO1
Rotational constants A, B, C (GHz): 2.99192, 1.51088, 1.30669
Dipole moment mu (Debye): 0.4564
Isotropic polarizability alpha (Bohr^3): 73.45
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1031.1682
Zero-point vibrational energy (Hartree): 0.135146
Internal energy at 0 K (Hartree): -421.75361
Internal energy at 298.15 K (Hartree): -421.746069
Enthalpy at 298.15 K (Hartree): -421.745125
Free energy at 298.15 K (Hartree): -421.785465
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1691.0514137761
Atomization energy at 298.15 K (kcal/mol): -1701.429157618
Atomization enthalpy at 298.15 K (kcal/mol): -1710.912073626
Atomization free energy at 298.15 K (kcal/mol): -1574.900752894