Molecule SMILES: c1c(ocn1)CC(=O)N
Rotational constants A, B, C (GHz): 4.37973, 1.01318, 0.89552
Dipole moment mu (Debye): 2.8922
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1244.3108
Zero-point vibrational energy (Hartree): 0.113724
Internal energy at 0 K (Hartree): -454.010837
Internal energy at 298.15 K (Hartree): -454.002676
Enthalpy at 298.15 K (Hartree): -454.001732
Free energy at 298.15 K (Hartree): -454.04505
Heat capacity at 298.15 K (cal/mol K): 29.168
Atomization energy at 0 K (kcal/mol): -1555.255328631
Atomization energy at 298.15 K (kcal/mol): -1563.465656387
Atomization enthalpy at 298.15 K (kcal/mol): -1571.762580385
Atomization free energy at 298.15 K (kcal/mol): -1453.3390819051