Molecule SMILES: CCCCN(C)C(=O)N
Rotational constants A, B, C (GHz): 3.19655, 0.73773, 0.65111
Dipole moment mu (Debye): 3.4928
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1823.6941
Zero-point vibrational energy (Hartree): 0.204917
Internal energy at 0 K (Hartree): -421.653532
Internal energy at 298.15 K (Hartree): -421.642191
Enthalpy at 298.15 K (Hartree): -421.641247
Free energy at 298.15 K (Hartree): -421.691329
Heat capacity at 298.15 K (cal/mol K): 39.798
Atomization energy at 0 K (kcal/mol): -2093.857598493
Atomization energy at 298.15 K (kcal/mol): -2107.1814970901
Atomization enthalpy at 298.15 K (kcal/mol): -2120.2223891281
Atomization free energy at 298.15 K (kcal/mol): -1940.9625206071