Molecule SMILES: CC1CC1OC(=O)CN
Rotational constants A, B, C (GHz): 3.92821, 0.80741, 0.71426
Dipole moment mu (Debye): 1.7955
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1627.0228
Zero-point vibrational energy (Hartree): 0.16933
Internal energy at 0 K (Hartree): -440.29855
Internal energy at 298.15 K (Hartree): -440.288223
Enthalpy at 298.15 K (Hartree): -440.287279
Free energy at 298.15 K (Hartree): -440.33582
Heat capacity at 298.15 K (cal/mol K): 36.057
Atomization energy at 0 K (kcal/mol): -1883.7167570641
Atomization energy at 298.15 K (kcal/mol): -1895.0112915551
Atomization enthalpy at 298.15 K (kcal/mol): -1906.2731955781
Atomization free energy at 298.15 K (kcal/mol): -1750.59950784