Molecule SMILES: C1C(CO1)NCC(=O)N
Rotational constants A, B, C (GHz): 3.74065, 0.88266, 0.79509
Dipole moment mu (Debye): 4.9729
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1452.0218
Zero-point vibrational energy (Hartree): 0.158999
Internal energy at 0 K (Hartree): -456.338521
Internal energy at 298.15 K (Hartree): -456.328761
Enthalpy at 298.15 K (Hartree): -456.327816
Free energy at 298.15 K (Hartree): -456.374985
Heat capacity at 298.15 K (cal/mol K): 34.144
Atomization energy at 0 K (kcal/mol): -1760.194747959
Atomization energy at 298.15 K (kcal/mol): -1770.9558998
Atomization enthalpy at 298.15 K (kcal/mol): -1781.624180309
Atomization free energy at 298.15 K (kcal/mol): -1632.949100448