Molecule SMILES: CC1(CCC(=O)N1)C=O
Rotational constants A, B, C (GHz): 2.61573, 1.2672, 1.15943
Dipole moment mu (Debye): 3.4341
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1144.8317
Zero-point vibrational energy (Hartree): 0.14666
Internal energy at 0 K (Hartree): -439.148699
Internal energy at 298.15 K (Hartree): -439.139752
Enthalpy at 298.15 K (Hartree): -439.138808
Free energy at 298.15 K (Hartree): -439.182898
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1790.0265258191
Atomization energy at 298.15 K (kcal/mol): -1800.409917242
Atomization enthalpy at 298.15 K (kcal/mol): -1810.485829255
Atomization free energy at 298.15 K (kcal/mol): -1668.3531582281