Molecule SMILES: CC1=CNC(=O)C12CC2
Rotational constants A, B, C (GHz): 2.37896, 1.83347, 1.13425
Dipole moment mu (Debye): 3.2697
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1079.21
Zero-point vibrational energy (Hartree): 0.148161
Internal energy at 0 K (Hartree): -401.994921
Internal energy at 298.15 K (Hartree): -401.986529
Enthalpy at 298.15 K (Hartree): -401.985585
Free energy at 298.15 K (Hartree): -402.027605
Heat capacity at 298.15 K (cal/mol K): 32.141
Atomization energy at 0 K (kcal/mol): -1830.20529958
Atomization energy at 298.15 K (kcal/mol): -1840.9375860071
Atomization enthalpy at 298.15 K (kcal/mol): -1851.01349802
Atomization free energy at 298.15 K (kcal/mol): -1707.837279526