Molecule SMILES: OC1C2CC1C(=O)NC2
Rotational constants A, B, C (GHz): 2.74257, 1.55175, 1.2461
Dipole moment mu (Debye): 2.6974
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1034.294
Zero-point vibrational energy (Hartree): 0.150498
Internal energy at 0 K (Hartree): -439.112527
Internal energy at 298.15 K (Hartree): -439.104978
Enthalpy at 298.15 K (Hartree): -439.104033
Free energy at 298.15 K (Hartree): -439.144305
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1767.3282702711
Atomization energy at 298.15 K (kcal/mol): -1778.5889192761
Atomization enthalpy at 298.15 K (kcal/mol): -1788.66420378
Atomization free energy at 298.15 K (kcal/mol): -1644.135703391