Molecule SMILES: OC1C(OC1=O)C1CN1
Rotational constants A, B, C (GHz): 3.03793, 1.20666, 0.98759
Dipole moment mu (Debye): 2.1666
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1186.2856
Zero-point vibrational energy (Hartree): 0.124033
Internal energy at 0 K (Hartree): -475.004936
Internal energy at 298.15 K (Hartree): -474.99654
Enthalpy at 298.15 K (Hartree): -474.995596
Free energy at 298.15 K (Hartree): -475.038616
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1563.4807166031
Atomization energy at 298.15 K (kcal/mol): -1572.432132488
Atomization enthalpy at 298.15 K (kcal/mol): -1581.322052491
Atomization free energy at 298.15 K (kcal/mol): -1454.596609941