Molecule SMILES: CC1N(C=O)C2CC12O
Rotational constants A, B, C (GHz): 3.09634, 1.25729, 1.06022
Dipole moment mu (Debye): 4.267
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1159.1392
Zero-point vibrational energy (Hartree): 0.146063
Internal energy at 0 K (Hartree): -439.067481
Internal energy at 298.15 K (Hartree): -439.058576
Enthalpy at 298.15 K (Hartree): -439.057632
Free energy at 298.15 K (Hartree): -439.101068
Heat capacity at 298.15 K (cal/mol K): 33.163
Atomization energy at 0 K (kcal/mol): -1739.061499857
Atomization energy at 298.15 K (kcal/mol): -1749.471246658
Atomization enthalpy at 298.15 K (kcal/mol): -1759.547158671
Atomization free energy at 298.15 K (kcal/mol): -1617.004096758