Molecule SMILES: CC1COC(=O)C(N)C1
Rotational constants A, B, C (GHz): 2.73359, 1.29757, 0.92659
Dipole moment mu (Debye): 3.7893
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1275.0185
Zero-point vibrational energy (Hartree): 0.172254
Internal energy at 0 K (Hartree): -440.328441
Internal energy at 298.15 K (Hartree): -440.319408
Enthalpy at 298.15 K (Hartree): -440.318464
Free energy at 298.15 K (Hartree): -440.362157
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1902.4736285831
Atomization energy at 298.15 K (kcal/mol): -1914.58015972
Atomization enthalpy at 298.15 K (kcal/mol): -1925.842063743
Atomization free energy at 298.15 K (kcal/mol): -1767.126212373