Molecule SMILES: c1nc2c(o1)CCC2=O
Rotational constants A, B, C (GHz): 3.18504, 1.67733, 1.11381
Dipole moment mu (Debye): 4.6427
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1001.8867
Zero-point vibrational energy (Hartree): 0.103567
Internal energy at 0 K (Hartree): -436.740856
Internal energy at 298.15 K (Hartree): -436.73427
Enthalpy at 298.15 K (Hartree): -436.733326
Free energy at 298.15 K (Hartree): -436.772177
Heat capacity at 298.15 K (cal/mol K): 24.932
Atomization energy at 0 K (kcal/mol): -1534.7866125601
Atomization energy at 298.15 K (kcal/mol): -1543.0973417561
Atomization enthalpy at 298.15 K (kcal/mol): -1550.801269749
Atomization free energy at 298.15 K (kcal/mol): -1438.049197611