Molecule SMILES: C1CC1N2CCNC2=O
Rotational constants A, B, C (GHz): 3.00558, 1.40719, 1.03468
Dipole moment mu (Debye): 3.6811
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1168.4334
Zero-point vibrational energy (Hartree): 0.16191
Internal energy at 0 K (Hartree): -419.23898
Internal energy at 298.15 K (Hartree): -419.230706
Enthalpy at 298.15 K (Hartree): -419.229761
Free energy at 298.15 K (Hartree): -419.272545
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1834.4077273531
Atomization energy at 298.15 K (kcal/mol): -1846.101985077
Atomization enthalpy at 298.15 K (kcal/mol): -1856.770265586
Atomization free energy at 298.15 K (kcal/mol): -1705.598954923