Molecule SMILES: CCN1CC(C1)(C=O)O
Rotational constants A, B, C (GHz): 4.18705, 0.84024, 0.81865
Dipole moment mu (Debye): 2.54
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.1777
Electronic spatial extent r2 (Bohr^2): 1485.3178
Zero-point vibrational energy (Hartree): 0.168429
Internal energy at 0 K (Hartree): -440.268012
Internal energy at 298.15 K (Hartree): -440.258417
Enthalpy at 298.15 K (Hartree): -440.257473
Free energy at 298.15 K (Hartree): -440.302872
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1864.553887222
Atomization energy at 298.15 K (kcal/mol): -1876.307758301
Atomization enthalpy at 298.15 K (kcal/mol): -1887.569662324
Atomization free energy at 298.15 K (kcal/mol): -1729.924341308