Molecule SMILES: NC1(CNC1=O)C1CO1
Rotational constants A, B, C (GHz): 2.80365, 1.3182, 1.17535
Dipole moment mu (Debye): 3.2728
Isotropic polarizability alpha (Bohr^3): 69.1
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1098.4168
Zero-point vibrational energy (Hartree): 0.136102
Internal energy at 0 K (Hartree): -455.12734
Internal energy at 298.15 K (Hartree): -455.11874
Enthalpy at 298.15 K (Hartree): -455.117796
Free energy at 298.15 K (Hartree): -455.160799
Heat capacity at 298.15 K (cal/mol K): 31.884
Atomization energy at 0 K (kcal/mol): -1628.019389744
Atomization energy at 298.15 K (kcal/mol): -1637.731346537
Atomization enthalpy at 298.15 K (kcal/mol): -1647.214262545
Atomization free energy at 298.15 K (kcal/mol): -1512.25903946