Molecule SMILES: O=C1CCNCC11CN1
Rotational constants A, B, C (GHz): 2.51206, 1.67949, 1.14502
Dipole moment mu (Debye): 2.8531
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1087.7176
Zero-point vibrational energy (Hartree): 0.162207
Internal energy at 0 K (Hartree): -419.20482
Internal energy at 298.15 K (Hartree): -419.196991
Enthalpy at 298.15 K (Hartree): -419.196047
Free energy at 298.15 K (Hartree): -419.237148
Heat capacity at 298.15 K (cal/mol K): 30.66
Atomization energy at 0 K (kcal/mol): -1812.972019913
Atomization energy at 298.15 K (kcal/mol): -1824.945519142
Atomization enthalpy at 298.15 K (kcal/mol): -1835.61442716
Atomization free energy at 298.15 K (kcal/mol): -1683.38701885