Molecule SMILES: CCOc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.42587, 1.07937, 0.82928
Dipole moment mu (Debye): 0.9747
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1345.1335
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -471.20028
Internal energy at 298.15 K (Hartree): -471.191199
Enthalpy at 298.15 K (Hartree): -471.190255
Free energy at 298.15 K (Hartree): -471.234919
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1525.18572486
Atomization energy at 298.15 K (kcal/mol): -1533.706669571
Atomization enthalpy at 298.15 K (kcal/mol): -1542.596589574
Atomization free energy at 298.15 K (kcal/mol): -1416.5432091631