Molecule SMILES: CCOc1[nH]cc(n1)O
Rotational constants A, B, C (GHz): 4.53148, 0.89822, 0.75672
Dipole moment mu (Debye): 2.3016
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.1816
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1471.8992
Zero-point vibrational energy (Hartree): 0.136079
Internal energy at 0 K (Hartree): -455.185177
Internal energy at 298.15 K (Hartree): -455.176183
Enthalpy at 298.15 K (Hartree): -455.175239
Free energy at 298.15 K (Hartree): -455.219447
Heat capacity at 298.15 K (cal/mol K): 32.682
Atomization energy at 0 K (kcal/mol): -1664.3126277771
Atomization energy at 298.15 K (kcal/mol): -1673.777346024
Atomization enthalpy at 298.15 K (kcal/mol): -1683.260262032
Atomization free energy at 298.15 K (kcal/mol): -1549.061187292