Molecule SMILES: N=C1CCC(=O)N1
Rotational constants A, B, C (GHz): 5.85945, 2.24095, 1.65393
Dipole moment mu (Debye): 0.6383
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 706.265
Zero-point vibrational energy (Hartree): 0.103992
Internal energy at 0 K (Hartree): -340.699868
Internal energy at 298.15 K (Hartree): -340.693683
Enthalpy at 298.15 K (Hartree): -340.692739
Free energy at 298.15 K (Hartree): -340.730933
Heat capacity at 298.15 K (cal/mol K): 22.338
Atomization energy at 0 K (kcal/mol): -1304.491437069
Atomization energy at 298.15 K (kcal/mol): -1312.1639896121
Atomization enthalpy at 298.15 K (kcal/mol): -1319.276176618
Atomization free energy at 298.15 K (kcal/mol): -1219.110052493