Molecule SMILES: OC1CN(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.57405, 1.34354, 0.9841
Dipole moment mu (Debye): 4.2579
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1202.1089
Zero-point vibrational energy (Hartree): 0.146465
Internal energy at 0 K (Hartree): -439.070147
Internal energy at 298.15 K (Hartree): -439.06122
Enthalpy at 298.15 K (Hartree): -439.060276
Free energy at 298.15 K (Hartree): -439.10457
Heat capacity at 298.15 K (cal/mol K): 32.561
Atomization energy at 0 K (kcal/mol): -1740.7344388511
Atomization energy at 298.15 K (kcal/mol): -1751.130380454
Atomization enthalpy at 298.15 K (kcal/mol): -1761.206292467
Atomization free energy at 298.15 K (kcal/mol): -1619.201633276