Molecule SMILES: CCOc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 2.7675, 1.331, 1.00346
Dipole moment mu (Debye): 3.7135
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1188.6174
Zero-point vibrational energy (Hartree): 0.136058
Internal energy at 0 K (Hartree): -455.144353
Internal energy at 298.15 K (Hartree): -455.135427
Enthalpy at 298.15 K (Hartree): -455.134482
Free energy at 298.15 K (Hartree): -455.17873
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1638.6952003611
Atomization energy at 298.15 K (kcal/mol): -1648.2025892201
Atomization enthalpy at 298.15 K (kcal/mol): -1657.684877719
Atomization free energy at 298.15 K (kcal/mol): -1523.510903339