Molecule SMILES: CC(C=O)N1C2CC1C2
Rotational constants A, B, C (GHz): 3.19715, 1.12296, 0.9906
Dipole moment mu (Debye): 2.9726
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1264.91
Zero-point vibrational energy (Hartree): 0.169601
Internal energy at 0 K (Hartree): -403.076226
Internal energy at 298.15 K (Hartree): -403.067492
Enthalpy at 298.15 K (Hartree): -403.066548
Free energy at 298.15 K (Hartree): -403.110563
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1880.882298911
Atomization energy at 298.15 K (kcal/mol): -1893.177082748
Atomization enthalpy at 298.15 K (kcal/mol): -1904.438986771
Atomization free energy at 298.15 K (kcal/mol): -1746.1805894621