Molecule SMILES: CC1(CNC1=O)N1CC1
Rotational constants A, B, C (GHz): 2.27747, 1.56456, 1.42554
Dipole moment mu (Debye): 2.5693
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1047.459
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -419.19681
Internal energy at 298.15 K (Hartree): -419.18789
Enthalpy at 298.15 K (Hartree): -419.186946
Free energy at 298.15 K (Hartree): -419.230347
Heat capacity at 298.15 K (cal/mol K): 33.251
Atomization energy at 0 K (kcal/mol): -1807.9456728231
Atomization energy at 298.15 K (kcal/mol): -1819.234559733
Atomization enthalpy at 298.15 K (kcal/mol): -1829.903467751
Atomization free energy at 298.15 K (kcal/mol): -1679.119330141