Molecule SMILES: CN1CC(=O)C1CO
Rotational constants A, B, C (GHz): 2.33899, 2.1234, 1.35072
Dipole moment mu (Debye): 3.9349
Isotropic polarizability alpha (Bohr^3): 65.77
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 953.3097
Zero-point vibrational energy (Hartree): 0.140777
Internal energy at 0 K (Hartree): -400.983357
Internal energy at 298.15 K (Hartree): -400.975098
Enthalpy at 298.15 K (Hartree): -400.974154
Free energy at 298.15 K (Hartree): -401.016185
Heat capacity at 298.15 K (cal/mol K): 29.936
Atomization energy at 0 K (kcal/mol): -1590.120983689
Atomization energy at 298.15 K (kcal/mol): -1600.046921051
Atomization enthalpy at 298.15 K (kcal/mol): -1609.530464568
Atomization free energy at 298.15 K (kcal/mol): -1476.714419664