Molecule SMILES: CC1N(C)C(=O)C11CC1
Rotational constants A, B, C (GHz): 2.24008, 1.60028, 1.0691
Dipole moment mu (Debye): 3.6779
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1190.9189
Zero-point vibrational energy (Hartree): 0.169977
Internal energy at 0 K (Hartree): -403.165981
Internal energy at 298.15 K (Hartree): -403.156452
Enthalpy at 298.15 K (Hartree): -403.155508
Free energy at 298.15 K (Hartree): -403.200353
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1937.204369206
Atomization energy at 298.15 K (kcal/mol): -1949.000283388
Atomization enthalpy at 298.15 K (kcal/mol): -1960.262187411
Atomization free energy at 298.15 K (kcal/mol): -1802.524622572