Molecule SMILES: CCCCNC(=O)NC
Rotational constants A, B, C (GHz): 5.94739, 0.50934, 0.49353
Dipole moment mu (Debye): 3.5495
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 2333.3505
Zero-point vibrational energy (Hartree): 0.204563
Internal energy at 0 K (Hartree): -421.65543
Internal energy at 298.15 K (Hartree): -421.643687
Enthalpy at 298.15 K (Hartree): -421.642742
Free energy at 298.15 K (Hartree): -421.694557
Heat capacity at 298.15 K (cal/mol K): 40.043
Atomization energy at 0 K (kcal/mol): -2095.0486105751
Atomization energy at 298.15 K (kcal/mol): -2108.1202505541
Atomization enthalpy at 298.15 K (kcal/mol): -2121.1605150831
Atomization free energy at 298.15 K (kcal/mol): -1942.988119659