Molecule SMILES: C1CC1(C(=O)N)C(=O)N
Rotational constants A, B, C (GHz): 2.43585, 1.60434, 1.04575
Dipole moment mu (Debye): 3.7541
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1114.0499
Zero-point vibrational energy (Hartree): 0.135816
Internal energy at 0 K (Hartree): -455.208948
Internal energy at 298.15 K (Hartree): -455.199688
Enthalpy at 298.15 K (Hartree): -455.198744
Free energy at 298.15 K (Hartree): -455.243659
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1679.2291442161
Atomization energy at 298.15 K (kcal/mol): -1688.526945069
Atomization enthalpy at 298.15 K (kcal/mol): -1698.009861077
Atomization free energy at 298.15 K (kcal/mol): -1564.2544352