Molecule SMILES: CCOc1c([nH]nn1)O
Rotational constants A, B, C (GHz): 3.37306, 1.0801, 0.82658
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1346.4192
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -471.189321
Internal energy at 298.15 K (Hartree): -471.180451
Enthalpy at 298.15 K (Hartree): -471.179507
Free energy at 298.15 K (Hartree): -471.223852
Heat capacity at 298.15 K (cal/mol K): 31.383
Atomization energy at 0 K (kcal/mol): -1518.3088537291
Atomization energy at 298.15 K (kcal/mol): -1526.9622028391
Atomization enthalpy at 298.15 K (kcal/mol): -1535.8521228421
Atomization free energy at 298.15 K (kcal/mol): -1409.59856706