Molecule SMILES: CC(=O)C1(CN1)C1CO1
Rotational constants A, B, C (GHz): 2.72505, 1.40105, 1.04003
Dipole moment mu (Debye): 2.7885
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1162.7447
Zero-point vibrational energy (Hartree): 0.145693
Internal energy at 0 K (Hartree): -439.047964
Internal energy at 298.15 K (Hartree): -439.038913
Enthalpy at 298.15 K (Hartree): -439.037969
Free energy at 298.15 K (Hartree): -439.082258
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1726.814406704
Atomization energy at 298.15 K (kcal/mol): -1737.132537191
Atomization enthalpy at 298.15 K (kcal/mol): -1747.208449204
Atomization free energy at 298.15 K (kcal/mol): -1605.2006524681