Molecule SMILES: OC12CCC(C1)NC2=O
Rotational constants A, B, C (GHz): 2.45683, 1.90105, 1.49179
Dipole moment mu (Debye): 3.7762
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 941.6701
Zero-point vibrational energy (Hartree): 0.150696
Internal energy at 0 K (Hartree): -439.13992
Internal energy at 298.15 K (Hartree): -439.13269
Enthalpy at 298.15 K (Hartree): -439.131746
Free energy at 298.15 K (Hartree): -439.171081
Heat capacity at 298.15 K (cal/mol K): 29.878
Atomization energy at 0 K (kcal/mol): -1784.5176243081
Atomization energy at 298.15 K (kcal/mol): -1795.9784486841
Atomization enthalpy at 298.15 K (kcal/mol): -1806.054360697
Atomization free energy at 298.15 K (kcal/mol): -1660.9378843751