Molecule SMILES: CC1=C2NCC2CC1=O
Rotational constants A, B, C (GHz): 2.83008, 1.52858, 1.04478
Dipole moment mu (Debye): 4.4959
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 1133.8833
Zero-point vibrational energy (Hartree): 0.148881
Internal energy at 0 K (Hartree): -401.959952
Internal energy at 298.15 K (Hartree): -401.951785
Enthalpy at 298.15 K (Hartree): -401.950841
Free energy at 298.15 K (Hartree): -401.993188
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1808.261937359
Atomization energy at 298.15 K (kcal/mol): -1819.135413311
Atomization enthalpy at 298.15 K (kcal/mol): -1829.211325324
Atomization free energy at 298.15 K (kcal/mol): -1686.240302273