Molecule SMILES: CCn1c(c[nH]c1=O)N
Rotational constants A, B, C (GHz): 2.0451, 1.83694, 1.04993
Dipole moment mu (Debye): 4.5173
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.1743
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1142.5939
Zero-point vibrational energy (Hartree): 0.148545
Internal energy at 0 K (Hartree): -435.324129
Internal energy at 298.15 K (Hartree): -435.314781
Enthalpy at 298.15 K (Hartree): -435.313837
Free energy at 298.15 K (Hartree): -435.358389
Heat capacity at 298.15 K (cal/mol K): 34.157
Atomization energy at 0 K (kcal/mol): -1739.23531985
Atomization energy at 298.15 K (kcal/mol): -1749.366452655
Atomization enthalpy at 298.15 K (kcal/mol): -1759.442364668
Atomization free energy at 298.15 K (kcal/mol): -1617.240040142