Molecule SMILES: CC(C=O)C1=NC=CO1
Rotational constants A, B, C (GHz): 3.23175, 1.16964, 0.9586
Dipole moment mu (Debye): 2.1647
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1214.9906
Zero-point vibrational energy (Hartree): 0.123638
Internal energy at 0 K (Hartree): -437.928381
Internal energy at 298.15 K (Hartree): -437.919873
Enthalpy at 298.15 K (Hartree): -437.918928
Free energy at 298.15 K (Hartree): -437.963511
Heat capacity at 298.15 K (cal/mol K): 29.66
Atomization energy at 0 K (kcal/mol): -1652.117617871
Atomization energy at 298.15 K (kcal/mol): -1660.999380257
Atomization enthalpy at 298.15 K (kcal/mol): -1669.888672751
Atomization free energy at 298.15 K (kcal/mol): -1544.399422931