Molecule SMILES: C1CNC1(C=O)C=O
Rotational constants A, B, C (GHz): 2.70593, 2.03315, 1.4501
Dipole moment mu (Debye): 2.026
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0556
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 879.6607
Zero-point vibrational energy (Hartree): 0.117437
Internal energy at 0 K (Hartree): -399.788339
Internal energy at 298.15 K (Hartree): -399.7804
Enthalpy at 298.15 K (Hartree): -399.779456
Free energy at 298.15 K (Hartree): -399.821295
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1468.0880534411
Atomization energy at 298.15 K (kcal/mol): -1476.437688195
Atomization enthalpy at 298.15 K (kcal/mol): -1484.735239702
Atomization free energy at 298.15 K (kcal/mol): -1368.13277234