Molecule SMILES: OC1CC1C(=O)N1CC1
Rotational constants A, B, C (GHz): 3.88386, 1.0448, 0.92224
Dipole moment mu (Debye): 4.1863
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1289.4632
Zero-point vibrational energy (Hartree): 0.147239
Internal energy at 0 K (Hartree): -439.067856
Internal energy at 298.15 K (Hartree): -439.059349
Enthalpy at 298.15 K (Hartree): -439.058404
Free energy at 298.15 K (Hartree): -439.101562
Heat capacity at 298.15 K (cal/mol K): 31.786
Atomization energy at 0 K (kcal/mol): -1739.2968157321
Atomization energy at 298.15 K (kcal/mol): -1749.956311115
Atomization enthalpy at 298.15 K (kcal/mol): -1760.031595619
Atomization free energy at 298.15 K (kcal/mol): -1617.314086204