Molecule SMILES: CN1CC1CC(=O)C=O
Rotational constants A, B, C (GHz): 3.22455, 0.91421, 0.84792
Dipole moment mu (Debye): 1.3135
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.099
HOMO-LUMO gap (Hartree): 0.131
Electronic spatial extent r2 (Bohr^2): 1408.8587
Zero-point vibrational energy (Hartree): 0.144305
Internal energy at 0 K (Hartree): -439.064823
Internal energy at 298.15 K (Hartree): -439.055171
Enthalpy at 298.15 K (Hartree): -439.054227
Free energy at 298.15 K (Hartree): -439.101109
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1737.393580935
Atomization energy at 298.15 K (kcal/mol): -1747.334578513
Atomization enthalpy at 298.15 K (kcal/mol): -1757.410490526
Atomization free energy at 298.15 K (kcal/mol): -1617.029824627