Molecule SMILES: C1CC1CC(=O)NC=O
Rotational constants A, B, C (GHz): 3.67334, 0.87204, 0.72766
Dipole moment mu (Debye): 6.1526
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1517.657
Zero-point vibrational energy (Hartree): 0.146741
Internal energy at 0 K (Hartree): -439.121369
Internal energy at 298.15 K (Hartree): -439.112112
Enthalpy at 298.15 K (Hartree): -439.111168
Free energy at 298.15 K (Hartree): -439.156787
Heat capacity at 298.15 K (cal/mol K): 32.683
Atomization energy at 0 K (kcal/mol): -1772.876704849
Atomization energy at 298.15 K (kcal/mol): -1783.065568482
Atomization enthalpy at 298.15 K (kcal/mol): -1793.141480495
Atomization free energy at 298.15 K (kcal/mol): -1651.968270729