Molecule SMILES: CC1(O)C2CC1N1CC21
Rotational constants A, B, C (GHz): 2.84532, 1.83185, 1.44566
Dipole moment mu (Debye): 2.198
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 971.9535
Zero-point vibrational energy (Hartree): 0.17218
Internal energy at 0 K (Hartree): -403.079778
Internal energy at 298.15 K (Hartree): -403.072118
Enthalpy at 298.15 K (Hartree): -403.071174
Free energy at 298.15 K (Hartree): -403.11121
Heat capacity at 298.15 K (cal/mol K): 31.938
Atomization energy at 0 K (kcal/mol): -1883.111210879
Atomization energy at 298.15 K (kcal/mol): -1896.079939382
Atomization enthalpy at 298.15 K (kcal/mol): -1907.341843405
Atomization free energy at 298.15 K (kcal/mol): -1746.5865877851