Molecule SMILES: CCCCC(=O)C(=N)N
Rotational constants A, B, C (GHz): 4.40651, 0.6484, 0.57349
Dipole moment mu (Debye): 1.7862
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1955.4445
Zero-point vibrational energy (Hartree): 0.180733
Internal energy at 0 K (Hartree): -420.446803
Internal energy at 298.15 K (Hartree): -420.436012
Enthalpy at 298.15 K (Hartree): -420.435068
Free energy at 298.15 K (Hartree): -420.483927
Heat capacity at 298.15 K (cal/mol K): 38.306
Atomization energy at 0 K (kcal/mol): -1964.4759103461
Atomization energy at 298.15 K (kcal/mol): -1976.3678334051
Atomization enthalpy at 298.15 K (kcal/mol): -1988.222733433
Atomization free energy at 298.15 K (kcal/mol): -1824.5294806751