Molecule SMILES: CCC(O)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.99017, 0.98069, 0.84745
Dipole moment mu (Debye): 3.2603
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1369.7355
Zero-point vibrational energy (Hartree): 0.147046
Internal energy at 0 K (Hartree): -439.082395
Internal energy at 298.15 K (Hartree): -439.07344
Enthalpy at 298.15 K (Hartree): -439.072496
Free energy at 298.15 K (Hartree): -439.116883
Heat capacity at 298.15 K (cal/mol K): 32.349
Atomization energy at 0 K (kcal/mol): -1748.4201690831
Atomization energy at 298.15 K (kcal/mol): -1758.798540434
Atomization enthalpy at 298.15 K (kcal/mol): -1768.874452447
Atomization free energy at 298.15 K (kcal/mol): -1626.928151593