Molecule SMILES: CCC(C)(C)NC(=O)N
Rotational constants A, B, C (GHz): 3.1509, 0.93031, 0.86011
Dipole moment mu (Debye): 3.4501
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1482.7781
Zero-point vibrational energy (Hartree): 0.204159
Internal energy at 0 K (Hartree): -421.662334
Internal energy at 298.15 K (Hartree): -421.651249
Enthalpy at 298.15 K (Hartree): -421.650305
Free energy at 298.15 K (Hartree): -421.697949
Heat capacity at 298.15 K (cal/mol K): 41.562
Atomization energy at 0 K (kcal/mol): -2099.380932711
Atomization energy at 298.15 K (kcal/mol): -2112.8654736121
Atomization enthalpy at 298.15 K (kcal/mol): -2125.90636565
Atomization free energy at 298.15 K (kcal/mol): -1945.116630187