Molecule SMILES: NC(=O)C1(N)CNC1=O
Rotational constants A, B, C (GHz): 2.35854, 1.54064, 1.28192
Dipole moment mu (Debye): 0.9659
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1031.2382
Zero-point vibrational energy (Hartree): 0.125028
Internal energy at 0 K (Hartree): -471.249634
Internal energy at 298.15 K (Hartree): -471.240592
Enthalpy at 298.15 K (Hartree): -471.239648
Free energy at 298.15 K (Hartree): -471.283773
Heat capacity at 298.15 K (cal/mol K): 32.869
Atomization energy at 0 K (kcal/mol): -1556.155804046
Atomization energy at 298.15 K (kcal/mol): -1564.701221608
Atomization enthalpy at 298.15 K (kcal/mol): -1573.591141611
Atomization free energy at 298.15 K (kcal/mol): -1447.199533849