Molecule SMILES: CC1OC(=O)C1N1CC1
Rotational constants A, B, C (GHz): 2.31416, 1.6383, 1.1445
Dipole moment mu (Debye): 2.9057
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1101.3692
Zero-point vibrational energy (Hartree): 0.147182
Internal energy at 0 K (Hartree): -439.078256
Internal energy at 298.15 K (Hartree): -439.06969
Enthalpy at 298.15 K (Hartree): -439.068745
Free energy at 298.15 K (Hartree): -439.11192
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1745.8229093321
Atomization energy at 298.15 K (kcal/mol): -1756.445381684
Atomization enthalpy at 298.15 K (kcal/mol): -1766.520666188
Atomization free energy at 298.15 K (kcal/mol): -1623.813824426