Molecule SMILES: C1COCC(=N1)NC=O
Rotational constants A, B, C (GHz): 3.74017, 1.12351, 0.89201
Dipole moment mu (Debye): 2.3923
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1257.6388
Zero-point vibrational energy (Hartree): 0.137789
Internal energy at 0 K (Hartree): -455.177792
Internal energy at 298.15 K (Hartree): -455.169775
Enthalpy at 298.15 K (Hartree): -455.168831
Free energy at 298.15 K (Hartree): -455.210833
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1659.678473812
Atomization energy at 298.15 K (kcal/mol): -1669.7562683521
Atomization enthalpy at 298.15 K (kcal/mol): -1679.23918436
Atomization free energy at 298.15 K (kcal/mol): -1543.655824766