Molecule SMILES: Cc1coc2c1COC2
Rotational constants A, B, C (GHz): 3.13393, 1.50412, 1.03608
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1123.7158
Zero-point vibrational energy (Hartree): 0.137315
Internal energy at 0 K (Hartree): -421.844633
Internal energy at 298.15 K (Hartree): -421.836827
Enthalpy at 298.15 K (Hartree): -421.835883
Free energy at 298.15 K (Hartree): -421.877209
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1748.1691654831
Atomization energy at 298.15 K (kcal/mol): -1758.3806194401
Atomization enthalpy at 298.15 K (kcal/mol): -1767.863535448
Atomization free energy at 298.15 K (kcal/mol): -1632.47093859