Molecule SMILES: CC1=CN(C(=O)CC1)C
Rotational constants A, B, C (GHz): 2.84527, 1.3242, 0.93766
Dipole moment mu (Debye): 3.1565
Isotropic polarizability alpha (Bohr^3): 84.87
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1275.241
Zero-point vibrational energy (Hartree): 0.171425
Internal energy at 0 K (Hartree): -403.209936
Internal energy at 298.15 K (Hartree): -403.200745
Enthalpy at 298.15 K (Hartree): -403.199801
Free energy at 298.15 K (Hartree): -403.243889
Heat capacity at 298.15 K (cal/mol K): 33.966
Atomization energy at 0 K (kcal/mol): -1964.7865273011
Atomization energy at 298.15 K (kcal/mol): -1976.794539525
Atomization enthalpy at 298.15 K (kcal/mol): -1988.056443548
Atomization free energy at 298.15 K (kcal/mol): -1829.8438543961