Molecule SMILES: O=CC1=NC2CC2CO1
Rotational constants A, B, C (GHz): 3.9657, 1.25049, 1.0495
Dipole moment mu (Debye): 4.0896
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0646
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 1118.2336
Zero-point vibrational energy (Hartree): 0.125254
Internal energy at 0 K (Hartree): -437.889291
Internal energy at 298.15 K (Hartree): -437.881796
Enthalpy at 298.15 K (Hartree): -437.880852
Free energy at 298.15 K (Hartree): -437.921595
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1627.5882910611
Atomization energy at 298.15 K (kcal/mol): -1637.105720064
Atomization enthalpy at 298.15 K (kcal/mol): -1645.995640067
Atomization free energy at 298.15 K (kcal/mol): -1518.0967556871