Molecule SMILES: NC(=O)C1(CCO)CN1
Rotational constants A, B, C (GHz): 2.31021, 1.37847, 0.97325
Dipole moment mu (Debye): 4.1059
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1228.1865
Zero-point vibrational energy (Hartree): 0.160314
Internal energy at 0 K (Hartree): -456.351038
Internal energy at 298.15 K (Hartree): -456.341859
Enthalpy at 298.15 K (Hartree): -456.340914
Free energy at 298.15 K (Hartree): -456.385282
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -1768.0492781121
Atomization energy at 298.15 K (kcal/mol): -1779.1750126821
Atomization enthalpy at 298.15 K (kcal/mol): -1789.843293191
Atomization free energy at 298.15 K (kcal/mol): -1639.4105606211