Molecule SMILES: CN=C(C(=O)N)N1CC1
Rotational constants A, B, C (GHz): 2.1954, 1.50527, 0.9904
Dipole moment mu (Debye): 3.039
Isotropic polarizability alpha (Bohr^3): 77.57
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1216.3968
Zero-point vibrational energy (Hartree): 0.146616
Internal energy at 0 K (Hartree): -435.26616
Internal energy at 298.15 K (Hartree): -435.256525
Enthalpy at 298.15 K (Hartree): -435.255581
Free energy at 298.15 K (Hartree): -435.301216
Heat capacity at 298.15 K (cal/mol K): 34.462
Atomization energy at 0 K (kcal/mol): -1702.859250629
Atomization energy at 298.15 K (kcal/mol): -1712.8102883511
Atomization enthalpy at 298.15 K (kcal/mol): -1722.886200364
Atomization free energy at 298.15 K (kcal/mol): -1581.363468085