Molecule SMILES: CCC1NC(=O)OC1=N
Rotational constants A, B, C (GHz): 2.43625, 1.37429, 0.92085
Dipole moment mu (Debye): 3.4981
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1245.4738
Zero-point vibrational energy (Hartree): 0.136597
Internal energy at 0 K (Hartree): -455.21722
Internal energy at 298.15 K (Hartree): -455.208596
Enthalpy at 298.15 K (Hartree): -455.207652
Free energy at 298.15 K (Hartree): -455.251173
Heat capacity at 298.15 K (cal/mol K): 31.358
Atomization energy at 0 K (kcal/mol): -1684.419898664
Atomization energy at 298.15 K (kcal/mol): -1694.116795241
Atomization enthalpy at 298.15 K (kcal/mol): -1703.599711249
Atomization free energy at 298.15 K (kcal/mol): -1568.969537826