Molecule SMILES: CC1=NC(CCO1)C=O
Rotational constants A, B, C (GHz): 3.081, 1.17876, 0.90908
Dipole moment mu (Debye): 2.601
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1272.6198
Zero-point vibrational energy (Hartree): 0.147063
Internal energy at 0 K (Hartree): -439.120181
Internal energy at 298.15 K (Hartree): -439.111427
Enthalpy at 298.15 K (Hartree): -439.110483
Free energy at 298.15 K (Hartree): -439.154197
Heat capacity at 298.15 K (cal/mol K): 31.636
Atomization energy at 0 K (kcal/mol): -1772.131224157
Atomization energy at 298.15 K (kcal/mol): -1782.635724817
Atomization enthalpy at 298.15 K (kcal/mol): -1792.71163683
Atomization free energy at 298.15 K (kcal/mol): -1650.343022419