Molecule SMILES: CCN1CCCNC1=O
Rotational constants A, B, C (GHz): 2.54312, 1.39641, 0.9915
Dipole moment mu (Debye): 3.9298
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1253.6748
Zero-point vibrational energy (Hartree): 0.185026
Internal energy at 0 K (Hartree): -420.465947
Internal energy at 298.15 K (Hartree): -420.456727
Enthalpy at 298.15 K (Hartree): -420.455783
Free energy at 298.15 K (Hartree): -420.500696
Heat capacity at 298.15 K (cal/mol K): 33.922
Atomization energy at 0 K (kcal/mol): -1976.4889426421
Atomization energy at 298.15 K (kcal/mol): -1989.3666823401
Atomization enthalpy at 298.15 K (kcal/mol): -2001.221582368
Atomization free energy at 298.15 K (kcal/mol): -1835.052179096