Molecule SMILES: CCC1=NC(CO1)C=O
Rotational constants A, B, C (GHz): 3.40063, 1.01915, 0.87405
Dipole moment mu (Debye): 1.9718
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1359.0051
Zero-point vibrational energy (Hartree): 0.146754
Internal energy at 0 K (Hartree): -439.120608
Internal energy at 298.15 K (Hartree): -439.111521
Enthalpy at 298.15 K (Hartree): -439.110577
Free energy at 298.15 K (Hartree): -439.15577
Heat capacity at 298.15 K (cal/mol K): 31.696
Atomization energy at 0 K (kcal/mol): -1772.3991705
Atomization energy at 298.15 K (kcal/mol): -1782.694710663
Atomization enthalpy at 298.15 K (kcal/mol): -1792.770622676
Atomization free energy at 298.15 K (kcal/mol): -1651.3300940761