Molecule SMILES: CC(=NO)C(=O)N1CC1
Rotational constants A, B, C (GHz): 2.78997, 1.22819, 0.88323
Dipole moment mu (Debye): 3.055
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0474
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1284.7976
Zero-point vibrational energy (Hartree): 0.133879
Internal energy at 0 K (Hartree): -455.102023
Internal energy at 298.15 K (Hartree): -455.092624
Enthalpy at 298.15 K (Hartree): -455.09168
Free energy at 298.15 K (Hartree): -455.136925
Heat capacity at 298.15 K (cal/mol K): 33.256
Atomization energy at 0 K (kcal/mol): -1612.132744391
Atomization energy at 298.15 K (kcal/mol): -1621.343321493
Atomization enthalpy at 298.15 K (kcal/mol): -1630.826237501
Atomization free energy at 298.15 K (kcal/mol): -1497.277889594