Molecule SMILES: OC1CCC2CN2C1=O
Rotational constants A, B, C (GHz): 2.63609, 1.706, 1.16041
Dipole moment mu (Debye): 3.9731
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1050.9221
Zero-point vibrational energy (Hartree): 0.149575
Internal energy at 0 K (Hartree): -439.098171
Internal energy at 298.15 K (Hartree): -439.090513
Enthalpy at 298.15 K (Hartree): -439.089569
Free energy at 298.15 K (Hartree): -439.130165
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1758.3197510671
Atomization energy at 298.15 K (kcal/mol): -1769.512001591
Atomization enthalpy at 298.15 K (kcal/mol): -1779.587913604
Atomization free energy at 298.15 K (kcal/mol): -1635.262726131