Molecule SMILES: OCC1(O)CNC(=O)C1
Rotational constants A, B, C (GHz): 3.18174, 1.09651, 1.0542
Dipole moment mu (Debye): 4.2844
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1195.8493
Zero-point vibrational energy (Hartree): 0.147836
Internal energy at 0 K (Hartree): -476.263411
Internal energy at 298.15 K (Hartree): -476.254548
Enthalpy at 298.15 K (Hartree): -476.253604
Free energy at 298.15 K (Hartree): -476.296897
Heat capacity at 298.15 K (cal/mol K): 33.539
Atomization energy at 0 K (kcal/mol): -1725.3334854641
Atomization energy at 298.15 K (kcal/mol): -1735.768960134
Atomization enthalpy at 298.15 K (kcal/mol): -1745.844872147
Atomization free energy at 298.15 K (kcal/mol): -1602.956680284