Molecule SMILES: O=C1CN2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.46024, 1.79584, 1.1586
Dipole moment mu (Debye): 1.9407
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1009.2959
Zero-point vibrational energy (Hartree): 0.114788
Internal energy at 0 K (Hartree): -453.990322
Internal energy at 298.15 K (Hartree): -453.983181
Enthalpy at 298.15 K (Hartree): -453.982237
Free energy at 298.15 K (Hartree): -454.022151
Heat capacity at 298.15 K (cal/mol K): 27.316
Atomization energy at 0 K (kcal/mol): -1542.3819814961
Atomization energy at 298.15 K (kcal/mol): -1551.2323684321
Atomization enthalpy at 298.15 K (kcal/mol): -1559.52929243
Atomization free energy at 298.15 K (kcal/mol): -1438.9697533141