Molecule SMILES: CCOc1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 5.25333, 0.83188, 0.7247
Dipole moment mu (Debye): 2.6549
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1524.2608
Zero-point vibrational energy (Hartree): 0.136157
Internal energy at 0 K (Hartree): -455.163336
Internal energy at 298.15 K (Hartree): -455.154364
Enthalpy at 298.15 K (Hartree): -455.15342
Free energy at 298.15 K (Hartree): -455.197574
Heat capacity at 298.15 K (cal/mol K): 32.461
Atomization energy at 0 K (kcal/mol): -1650.6072037081
Atomization energy at 298.15 K (kcal/mol): -1660.085727153
Atomization enthalpy at 298.15 K (kcal/mol): -1669.568643161
Atomization free energy at 298.15 K (kcal/mol): -1535.335682935