Molecule SMILES: CCC1NC(=O)N2CC12
Rotational constants A, B, C (GHz): 2.99802, 1.26936, 0.99121
Dipole moment mu (Debye): 5.0651
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 1226.6928
Zero-point vibrational energy (Hartree): 0.16073
Internal energy at 0 K (Hartree): -419.231458
Internal energy at 298.15 K (Hartree): -419.223051
Enthalpy at 298.15 K (Hartree): -419.222107
Free energy at 298.15 K (Hartree): -419.264758
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1829.687604655
Atomization energy at 298.15 K (kcal/mol): -1841.298403682
Atomization enthalpy at 298.15 K (kcal/mol): -1851.9673117
Atomization free energy at 298.15 K (kcal/mol): -1700.71254234