Molecule SMILES: CC1NCCNCC1=O
Rotational constants A, B, C (GHz): 2.11638, 1.59263, 1.20112
Dipole moment mu (Debye): 3.1148
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1991
Electronic spatial extent r2 (Bohr^2): 1139.218
Zero-point vibrational energy (Hartree): 0.184817
Internal energy at 0 K (Hartree): -420.410433
Internal energy at 298.15 K (Hartree): -420.401583
Enthalpy at 298.15 K (Hartree): -420.400639
Free energy at 298.15 K (Hartree): -420.44414
Heat capacity at 298.15 K (cal/mol K): 34.155
Atomization energy at 0 K (kcal/mol): -1941.653408016
Atomization energy at 298.15 K (kcal/mol): -1954.7633260441
Atomization enthalpy at 298.15 K (kcal/mol): -1966.618226072
Atomization free energy at 298.15 K (kcal/mol): -1799.562780092