Molecule SMILES: CC(=O)N1CC(C1)(C)O
Rotational constants A, B, C (GHz): 3.46969, 0.95263, 0.89357
Dipole moment mu (Debye): 3.819
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1393.4971
Zero-point vibrational energy (Hartree): 0.16817
Internal energy at 0 K (Hartree): -440.307821
Internal energy at 298.15 K (Hartree): -440.297585
Enthalpy at 298.15 K (Hartree): -440.296641
Free energy at 298.15 K (Hartree): -440.34387
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1889.534393003
Atomization energy at 298.15 K (kcal/mol): -1900.886030813
Atomization enthalpy at 298.15 K (kcal/mol): -1912.147934836
Atomization free energy at 298.15 K (kcal/mol): -1755.65095529