Molecule SMILES: CCc1cnoc1
Rotational constants A, B, C (GHz): 6.94839, 1.82223, 1.58521
Dipole moment mu (Debye): 3.2791
Isotropic polarizability alpha (Bohr^3): 58.51
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0084
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 781.6857
Zero-point vibrational energy (Hartree): 0.11437
Internal energy at 0 K (Hartree): -324.576188
Internal energy at 298.15 K (Hartree): -324.569714
Enthalpy at 298.15 K (Hartree): -324.56877
Free energy at 298.15 K (Hartree): -324.607192
Heat capacity at 298.15 K (cal/mol K): 23.027
Atomization energy at 0 K (kcal/mol): -1375.485295293
Atomization energy at 298.15 K (kcal/mol): -1383.865677988
Atomization enthalpy at 298.15 K (kcal/mol): -1391.570860999
Atomization free energy at 298.15 K (kcal/mol): -1283.688258701