Molecule SMILES: CC(O)C1=NOC=C1
Rotational constants A, B, C (GHz): 4.61789, 1.53712, 1.22184
Dipole moment mu (Debye): 3.3695
Isotropic polarizability alpha (Bohr^3): 62.48
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 956.6752
Zero-point vibrational energy (Hartree): 0.118593
Internal energy at 0 K (Hartree): -399.7934
Internal energy at 298.15 K (Hartree): -399.785816
Enthalpy at 298.15 K (Hartree): -399.784871
Free energy at 298.15 K (Hartree): -399.825741
Heat capacity at 298.15 K (cal/mol K): 27.424
Atomization energy at 0 K (kcal/mol): -1471.2638764901
Atomization energy at 298.15 K (kcal/mol): -1479.836276939
Atomization enthalpy at 298.15 K (kcal/mol): -1488.133200937
Atomization free energy at 298.15 K (kcal/mol): -1370.922677354