Molecule SMILES: CC1(CO1)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.80026, 1.32653, 1.16115
Dipole moment mu (Debye): 2.0732
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1137.1654
Zero-point vibrational energy (Hartree): 0.145755
Internal energy at 0 K (Hartree): -439.058871
Internal energy at 298.15 K (Hartree): -439.049772
Enthalpy at 298.15 K (Hartree): -439.048828
Free energy at 298.15 K (Hartree): -439.093494
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1733.6586473671
Atomization energy at 298.15 K (kcal/mol): -1743.946657422
Atomization enthalpy at 298.15 K (kcal/mol): -1754.022569435
Atomization free energy at 298.15 K (kcal/mol): -1612.251343592