Molecule SMILES: COC1C=CCOC1=O
Rotational constants A, B, C (GHz): 2.957, 1.40983, 1.00539
Dipole moment mu (Debye): 3.839
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1162.7057
Zero-point vibrational energy (Hartree): 0.135245
Internal energy at 0 K (Hartree): -458.983019
Internal energy at 298.15 K (Hartree): -458.974497
Enthalpy at 298.15 K (Hartree): -458.973553
Free energy at 298.15 K (Hartree): -459.016915
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1698.3317731941
Atomization energy at 298.15 K (kcal/mol): -1708.093303198
Atomization enthalpy at 298.15 K (kcal/mol): -1717.576219206
Atomization free energy at 298.15 K (kcal/mol): -1583.205834509