Molecule SMILES: CCC1N2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.14689, 1.55336, 1.07929
Dipole moment mu (Debye): 4.0528
Isotropic polarizability alpha (Bohr^3): 79.6
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0058
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1205.0909
Zero-point vibrational energy (Hartree): 0.16931
Internal energy at 0 K (Hartree): -403.145403
Internal energy at 298.15 K (Hartree): -403.136107
Enthalpy at 298.15 K (Hartree): -403.135163
Free energy at 298.15 K (Hartree): -403.1796
Heat capacity at 298.15 K (cal/mol K): 34.637
Atomization energy at 0 K (kcal/mol): -1924.291489004
Atomization energy at 298.15 K (kcal/mol): -1936.233612783
Atomization enthalpy at 298.15 K (kcal/mol): -1947.495516806
Atomization free energy at 298.15 K (kcal/mol): -1789.501928295