Molecule SMILES: CC(=O)C1NC1C1CC1
Rotational constants A, B, C (GHz): 2.92418, 1.03226, 0.92244
Dipole moment mu (Debye): 3.7016
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1377.4351
Zero-point vibrational energy (Hartree): 0.169588
Internal energy at 0 K (Hartree): -403.126248
Internal energy at 298.15 K (Hartree): -403.116852
Enthalpy at 298.15 K (Hartree): -403.115908
Free energy at 298.15 K (Hartree): -403.161328
Heat capacity at 298.15 K (cal/mol K): 34.416
Atomization energy at 0 K (kcal/mol): -1912.271554109
Atomization energy at 298.15 K (kcal/mol): -1924.150926988
Atomization enthalpy at 298.15 K (kcal/mol): -1935.412831011
Atomization free energy at 298.15 K (kcal/mol): -1778.036083847