Molecule SMILES: C1CN(CCC1O)C=O
Rotational constants A, B, C (GHz): 3.59649, 1.00864, 0.86743
Dipole moment mu (Debye): 4.4985
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1342.7638
Zero-point vibrational energy (Hartree): 0.172818
Internal energy at 0 K (Hartree): -440.327466
Internal energy at 298.15 K (Hartree): -440.31887
Enthalpy at 298.15 K (Hartree): -440.317926
Free energy at 298.15 K (Hartree): -440.360881
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -1901.8618073081
Atomization energy at 298.15 K (kcal/mol): -1914.2425598781
Atomization enthalpy at 298.15 K (kcal/mol): -1925.504463901
Atomization free energy at 298.15 K (kcal/mol): -1766.325510889