Molecule SMILES: CC1CC2OC(=O)NC12
Rotational constants A, B, C (GHz): 3.22036, 1.36243, 1.14122
Dipole moment mu (Debye): 4.95
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1103.4383
Zero-point vibrational energy (Hartree): 0.1494
Internal energy at 0 K (Hartree): -439.134698
Internal energy at 298.15 K (Hartree): -439.126902
Enthalpy at 298.15 K (Hartree): -439.125958
Free energy at 298.15 K (Hartree): -439.167213
Heat capacity at 298.15 K (cal/mol K): 30.029
Atomization energy at 0 K (kcal/mol): -1781.2407723101
Atomization energy at 298.15 K (kcal/mol): -1792.346426592
Atomization enthalpy at 298.15 K (kcal/mol): -1802.4223386051
Atomization free energy at 298.15 K (kcal/mol): -1658.510679563