Molecule SMILES: OC12CCCC1NC2=O
Rotational constants A, B, C (GHz): 2.475, 1.61594, 1.40181
Dipole moment mu (Debye): 2.8843
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1008.0775
Zero-point vibrational energy (Hartree): 0.148713
Internal energy at 0 K (Hartree): -439.123885
Internal energy at 298.15 K (Hartree): -439.115648
Enthalpy at 298.15 K (Hartree): -439.114704
Free energy at 298.15 K (Hartree): -439.156656
Heat capacity at 298.15 K (cal/mol K): 31.393
Atomization energy at 0 K (kcal/mol): -1774.455517493
Atomization energy at 298.15 K (kcal/mol): -1785.2844403061
Atomization enthalpy at 298.15 K (kcal/mol): -1795.360352319
Atomization free energy at 298.15 K (kcal/mol): -1651.8860670501