Molecule SMILES: CN1CCCCNC1=O
Rotational constants A, B, C (GHz): 2.49462, 1.52172, 1.05996
Dipole moment mu (Debye): 3.7078
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 1187.2151
Zero-point vibrational energy (Hartree): 0.185491
Internal energy at 0 K (Hartree): -420.45301
Internal energy at 298.15 K (Hartree): -420.444011
Enthalpy at 298.15 K (Hartree): -420.443067
Free energy at 298.15 K (Hartree): -420.486859
Heat capacity at 298.15 K (cal/mol K): 33.676
Atomization energy at 0 K (kcal/mol): -1968.370858709
Atomization energy at 298.15 K (kcal/mol): -1981.387277896
Atomization enthalpy at 298.15 K (kcal/mol): -1993.242177924
Atomization free energy at 298.15 K (kcal/mol): -1826.369337063