Molecule SMILES: O=CC12C3CN(C13)C2=O
Rotational constants A, B, C (GHz): 2.9855, 1.66517, 1.23585
Dipole moment mu (Debye): 5.558
Isotropic polarizability alpha (Bohr^3): 67.39
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 966.5221
Zero-point vibrational energy (Hartree): 0.10032
Internal energy at 0 K (Hartree): -436.634578
Internal energy at 298.15 K (Hartree): -436.627423
Enthalpy at 298.15 K (Hartree): -436.626479
Free energy at 298.15 K (Hartree): -436.666555
Heat capacity at 298.15 K (cal/mol K): 26.518
Atomization energy at 0 K (kcal/mol): -1468.096211058
Atomization energy at 298.15 K (kcal/mol): -1476.049887633
Atomization enthalpy at 298.15 K (kcal/mol): -1483.753815626
Atomization free energy at 298.15 K (kcal/mol): -1371.7704420131