Molecule SMILES: CC(=O)C1NCC1(C)O
Rotational constants A, B, C (GHz): 2.42489, 1.36554, 1.10407
Dipole moment mu (Debye): 1.7933
Isotropic polarizability alpha (Bohr^3): 75.43
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1187.7125
Zero-point vibrational energy (Hartree): 0.168247
Internal energy at 0 K (Hartree): -440.283854
Internal energy at 298.15 K (Hartree): -440.273902
Enthalpy at 298.15 K (Hartree): -440.272958
Free energy at 298.15 K (Hartree): -440.318932
Heat capacity at 298.15 K (cal/mol K): 36.589
Atomization energy at 0 K (kcal/mol): -1874.4948848001
Atomization energy at 298.15 K (kcal/mol): -1886.024735166
Atomization enthalpy at 298.15 K (kcal/mol): -1897.286639189
Atomization free energy at 298.15 K (kcal/mol): -1740.0021358481