Molecule SMILES: CCC1(C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.36424, 1.44449, 1.32346
Dipole moment mu (Debye): 3.7261
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1114.1478
Zero-point vibrational energy (Hartree): 0.169889
Internal energy at 0 K (Hartree): -403.136503
Internal energy at 298.15 K (Hartree): -403.127376
Enthalpy at 298.15 K (Hartree): -403.126432
Free energy at 298.15 K (Hartree): -403.170085
Heat capacity at 298.15 K (cal/mol K): 34.356
Atomization energy at 0 K (kcal/mol): -1918.7066589041
Atomization energy at 298.15 K (kcal/mol): -1930.7548317041
Atomization enthalpy at 298.15 K (kcal/mol): -1942.016735727
Atomization free energy at 298.15 K (kcal/mol): -1783.5311801601