Molecule SMILES: C1COC(=N1)CC(=O)N
Rotational constants A, B, C (GHz): 4.45233, 0.94818, 0.79457
Dipole moment mu (Debye): 4.7994
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1384.0191
Zero-point vibrational energy (Hartree): 0.137021
Internal energy at 0 K (Hartree): -455.203268
Internal energy at 298.15 K (Hartree): -455.194523
Enthalpy at 298.15 K (Hartree): -455.193578
Free energy at 298.15 K (Hartree): -455.239114
Heat capacity at 298.15 K (cal/mol K): 30.773
Atomization energy at 0 K (kcal/mol): -1675.664893096
Atomization energy at 298.15 K (kcal/mol): -1685.285861084
Atomization enthalpy at 298.15 K (kcal/mol): -1694.768149583
Atomization free energy at 298.15 K (kcal/mol): -1561.402406795