Molecule SMILES: CC1(CC1)NC(=O)N
Rotational constants A, B, C (GHz): 3.85115, 1.34957, 1.30081
Dipole moment mu (Debye): 3.6666
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1035.6588
Zero-point vibrational energy (Hartree): 0.153186
Internal energy at 0 K (Hartree): -381.152506
Internal energy at 298.15 K (Hartree): -381.143551
Enthalpy at 298.15 K (Hartree): -381.142607
Free energy at 298.15 K (Hartree): -381.18602
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1683.9925650351
Atomization energy at 298.15 K (kcal/mol): -1694.3703088771
Atomization enthalpy at 298.15 K (kcal/mol): -1704.446848399
Atomization free energy at 298.15 K (kcal/mol): -1564.278908051