Molecule SMILES: CCC1(CC1)NC(=O)N
Rotational constants A, B, C (GHz): 2.25318, 1.21083, 1.01439
Dipole moment mu (Debye): 3.2655
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2982
Electronic spatial extent r2 (Bohr^2): 1309.8763
Zero-point vibrational energy (Hartree): 0.182081
Internal energy at 0 K (Hartree): -420.441597
Internal energy at 298.15 K (Hartree): -420.431547
Enthalpy at 298.15 K (Hartree): -420.430603
Free energy at 298.15 K (Hartree): -420.4768
Heat capacity at 298.15 K (cal/mol K): 37.621
Atomization energy at 0 K (kcal/mol): -1961.2090984921
Atomization energy at 298.15 K (kcal/mol): -1973.5660057201
Atomization enthalpy at 298.15 K (kcal/mol): -1985.4209057481
Atomization free energy at 298.15 K (kcal/mol): -1820.0572240321