Molecule SMILES: OC1CN(C2CC2)C1=O
Rotational constants A, B, C (GHz): 3.58594, 1.10791, 0.91035
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 1280.6122
Zero-point vibrational energy (Hartree): 0.147234
Internal energy at 0 K (Hartree): -439.080612
Internal energy at 298.15 K (Hartree): -439.071668
Enthalpy at 298.15 K (Hartree): -439.070724
Free energy at 298.15 K (Hartree): -439.115349
Heat capacity at 298.15 K (cal/mol K): 32.071
Atomization energy at 0 K (kcal/mol): -1747.301320536
Atomization energy at 298.15 K (kcal/mol): -1757.6865944861
Atomization enthalpy at 298.15 K (kcal/mol): -1767.762506499
Atomization free energy at 298.15 K (kcal/mol): -1625.965552787