Molecule SMILES: CCN=c1[nH]cc(o1)O
Rotational constants A, B, C (GHz): 3.56041, 1.01051, 0.83461
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1377.9248
Zero-point vibrational energy (Hartree): 0.134853
Internal energy at 0 K (Hartree): -455.159824
Internal energy at 298.15 K (Hartree): -455.150518
Enthalpy at 298.15 K (Hartree): -455.149574
Free energy at 298.15 K (Hartree): -455.194962
Heat capacity at 298.15 K (cal/mol K): 33.299
Atomization energy at 0 K (kcal/mol): -1648.4033921
Atomization energy at 298.15 K (kcal/mol): -1657.672327539
Atomization enthalpy at 298.15 K (kcal/mol): -1667.155243547
Atomization free energy at 298.15 K (kcal/mol): -1533.696629427