Molecule SMILES: CCCCCNC(=O)N
Rotational constants A, B, C (GHz): 6.02358, 0.46251, 0.44692
Dipole moment mu (Debye): 3.592
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 2491.9701
Zero-point vibrational energy (Hartree): 0.205265
Internal energy at 0 K (Hartree): -421.661217
Internal energy at 298.15 K (Hartree): -421.649912
Enthalpy at 298.15 K (Hartree): -421.648968
Free energy at 298.15 K (Hartree): -421.699566
Heat capacity at 298.15 K (cal/mol K): 39.841
Atomization energy at 0 K (kcal/mol): -2098.6800051581
Atomization energy at 298.15 K (kcal/mol): -2112.026494079
Atomization enthalpy at 298.15 K (kcal/mol): -2125.0673861171
Atomization free energy at 298.15 K (kcal/mol): -1946.1313122401