Molecule SMILES: CCCc1noc(=O)o1
Rotational constants A, B, C (GHz): 6.46979, 0.77733, 0.70296
Dipole moment mu (Debye): 4.6374
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1561.495
Zero-point vibrational energy (Hartree): 0.123246
Internal energy at 0 K (Hartree): -475.05416
Internal energy at 298.15 K (Hartree): -475.045677
Enthalpy at 298.15 K (Hartree): -475.044732
Free energy at 298.15 K (Hartree): -475.088471
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1594.3692196191
Atomization energy at 298.15 K (kcal/mol): -1603.266042221
Atomization enthalpy at 298.15 K (kcal/mol): -1612.1553347151
Atomization free energy at 298.15 K (kcal/mol): -1485.881071136