Molecule SMILES: CN=c1[nH]cc(o1)CO
Rotational constants A, B, C (GHz): 3.07276, 1.10034, 0.85067
Dipole moment mu (Debye): 2.1948
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1342.6605
Zero-point vibrational energy (Hartree): 0.135007
Internal energy at 0 K (Hartree): -455.155343
Internal energy at 298.15 K (Hartree): -455.145781
Enthalpy at 298.15 K (Hartree): -455.144836
Free energy at 298.15 K (Hartree): -455.191013
Heat capacity at 298.15 K (cal/mol K): 33.124
Atomization energy at 0 K (kcal/mol): -1645.591524271
Atomization energy at 298.15 K (kcal/mol): -1654.699817406
Atomization enthalpy at 298.15 K (kcal/mol): -1664.182105905
Atomization free energy at 298.15 K (kcal/mol): -1531.218596386