Molecule SMILES: CC(=O)N1CC1C(N)=O
Rotational constants A, B, C (GHz): 3.09965, 1.19114, 0.95078
Dipole moment mu (Debye): 3.0781
Isotropic polarizability alpha (Bohr^3): 71.08
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1228.683
Zero-point vibrational energy (Hartree): 0.134741
Internal energy at 0 K (Hartree): -455.182078
Internal energy at 298.15 K (Hartree): -455.172751
Enthalpy at 298.15 K (Hartree): -455.171807
Free energy at 298.15 K (Hartree): -455.217296
Heat capacity at 298.15 K (cal/mol K): 33.077
Atomization energy at 0 K (kcal/mol): -1662.3679773861
Atomization energy at 298.15 K (kcal/mol): -1671.6237351361
Atomization enthalpy at 298.15 K (kcal/mol): -1681.106651144
Atomization free energy at 298.15 K (kcal/mol): -1547.711415433