Molecule SMILES: CN=c1[nH]cc(o1)OC
Rotational constants A, B, C (GHz): 3.14483, 1.16062, 0.8814
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.182
LUMO energy (Hartree): 0.0426
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1308.5526
Zero-point vibrational energy (Hartree): 0.134588
Internal energy at 0 K (Hartree): -455.146788
Internal energy at 298.15 K (Hartree): -455.137321
Enthalpy at 298.15 K (Hartree): -455.136377
Free energy at 298.15 K (Hartree): -455.181915
Heat capacity at 298.15 K (cal/mol K): 32.893
Atomization energy at 0 K (kcal/mol): -1640.2231847761
Atomization energy at 298.15 K (kcal/mol): -1649.391091266
Atomization enthalpy at 298.15 K (kcal/mol): -1658.874007274
Atomization free energy at 298.15 K (kcal/mol): -1525.5095195041