Molecule SMILES: CCOc1cn[nH]c1O
Rotational constants A, B, C (GHz): 3.2815, 1.06541, 0.83344
Dipole moment mu (Debye): 2.4997
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1362.0047
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -455.147705
Internal energy at 298.15 K (Hartree): -455.138655
Enthalpy at 298.15 K (Hartree): -455.137711
Free energy at 298.15 K (Hartree): -455.18301
Heat capacity at 298.15 K (cal/mol K): 32.279
Atomization energy at 0 K (kcal/mol): -1640.798610529
Atomization energy at 298.15 K (kcal/mol): -1650.2281882721
Atomization enthalpy at 298.15 K (kcal/mol): -1659.7111042801
Atomization free energy at 298.15 K (kcal/mol): -1526.196641859