Molecule SMILES: Cc1c(=O)nnon1
Rotational constants A, B, C (GHz): 3.36632, 2.42782, 1.42288
Dipole moment mu (Debye): 2.4591
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.1125
HOMO-LUMO gap (Hartree): 0.1536
Electronic spatial extent r2 (Bohr^2): 784.888
Zero-point vibrational energy (Hartree): 0.069424
Internal energy at 0 K (Hartree): -430.639417
Internal energy at 298.15 K (Hartree): -430.632469
Enthalpy at 298.15 K (Hartree): -430.631524
Free energy at 298.15 K (Hartree): -430.671093
Heat capacity at 298.15 K (cal/mol K): 24.516
Atomization energy at 0 K (kcal/mol): -1077.772435369
Atomization energy at 298.15 K (kcal/mol): -1083.188465548
Atomization enthalpy at 298.15 K (kcal/mol): -1089.113405526
Atomization free energy at 298.15 K (kcal/mol): -1003.139652454