Molecule SMILES: OCC1(CNC=O)CN1
Rotational constants A, B, C (GHz): 3.0001, 0.90509, 0.78793
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 73.54
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1467.0218
Zero-point vibrational energy (Hartree): 0.15899
Internal energy at 0 K (Hartree): -456.334296
Internal energy at 298.15 K (Hartree): -456.324522
Enthalpy at 298.15 K (Hartree): -456.323578
Free energy at 298.15 K (Hartree): -456.370422
Heat capacity at 298.15 K (cal/mol K): 34.569
Atomization energy at 0 K (kcal/mol): -1757.543522434
Atomization energy at 298.15 K (kcal/mol): -1768.295889149
Atomization enthalpy at 298.15 K (kcal/mol): -1778.964797167
Atomization free energy at 298.15 K (kcal/mol): -1630.085776881