Molecule SMILES: c1c[nH]c2c1CCOC2
Rotational constants A, B, C (GHz): 3.4907, 1.51102, 1.09379
Dipole moment mu (Debye): 1.9277
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0444
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1080.0443
Zero-point vibrational energy (Hartree): 0.151585
Internal energy at 0 K (Hartree): -401.98944
Internal energy at 298.15 K (Hartree): -401.982263
Enthalpy at 298.15 K (Hartree): -401.981319
Free energy at 298.15 K (Hartree): -402.020902
Heat capacity at 298.15 K (cal/mol K): 28.737
Atomization energy at 0 K (kcal/mol): -1826.7659227511
Atomization energy at 298.15 K (kcal/mol): -1838.260632613
Atomization enthalpy at 298.15 K (kcal/mol): -1848.336544626
Atomization free energy at 298.15 K (kcal/mol): -1703.631086699