Molecule SMILES: CC1NCC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.39574, 1.51003, 1.20313
Dipole moment mu (Debye): 2.2824
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.032
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1127.0225
Zero-point vibrational energy (Hartree): 0.169895
Internal energy at 0 K (Hartree): -440.308319
Internal energy at 298.15 K (Hartree): -440.298854
Enthalpy at 298.15 K (Hartree): -440.297909
Free energy at 298.15 K (Hartree): -440.342367
Heat capacity at 298.15 K (cal/mol K): 35.824
Atomization energy at 0 K (kcal/mol): -1889.846892485
Atomization energy at 298.15 K (kcal/mol): -1901.6823397341
Atomization enthalpy at 298.15 K (kcal/mol): -1912.943616248
Atomization free energy at 298.15 K (kcal/mol): -1754.7078092631