Molecule SMILES: O=C1C=CC2COC1C2
Rotational constants A, B, C (GHz): 2.84383, 1.78456, 1.46054
Dipole moment mu (Debye): 4.4042
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0531
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 931.3041
Zero-point vibrational energy (Hartree): 0.139122
Internal energy at 0 K (Hartree): -421.860091
Internal energy at 298.15 K (Hartree): -421.853359
Enthalpy at 298.15 K (Hartree): -421.852415
Free energy at 298.15 K (Hartree): -421.891102
Heat capacity at 298.15 K (cal/mol K): 27.103
Atomization energy at 0 K (kcal/mol): -1757.8691996051
Atomization energy at 298.15 K (kcal/mol): -1768.7545982281
Atomization enthalpy at 298.15 K (kcal/mol): -1778.237514236
Atomization free energy at 298.15 K (kcal/mol): -1641.188921127