Molecule SMILES: CC1CN(C)C(=O)C1O
Rotational constants A, B, C (GHz): 2.24639, 1.61927, 1.10147
Dipole moment mu (Debye): 3.625
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1158.216
Zero-point vibrational energy (Hartree): 0.171328
Internal energy at 0 K (Hartree): -440.336778
Internal energy at 298.15 K (Hartree): -440.327453
Enthalpy at 298.15 K (Hartree): -440.326509
Free energy at 298.15 K (Hartree): -440.370641
Heat capacity at 298.15 K (cal/mol K): 34.482
Atomization energy at 0 K (kcal/mol): -1907.705171116
Atomization energy at 298.15 K (kcal/mol): -1919.628469625
Atomization enthalpy at 298.15 K (kcal/mol): -1930.890373648
Atomization free energy at 298.15 K (kcal/mol): -1772.449998729