Molecule SMILES: CC1NC1C1CC(=O)O1
Rotational constants A, B, C (GHz): 3.01505, 1.25732, 1.08871
Dipole moment mu (Debye): 4.5953
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1151.2038
Zero-point vibrational energy (Hartree): 0.147875
Internal energy at 0 K (Hartree): -439.084082
Internal energy at 298.15 K (Hartree): -439.075689
Enthalpy at 298.15 K (Hartree): -439.074745
Free energy at 298.15 K (Hartree): -439.117746
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1749.4787767661
Atomization energy at 298.15 K (kcal/mol): -1760.2098081751
Atomization enthalpy at 298.15 K (kcal/mol): -1770.285720188
Atomization free energy at 298.15 K (kcal/mol): -1627.4696918601