Molecule SMILES: CC1(C(=O)OCCN1)C
Rotational constants A, B, C (GHz): 2.20812, 1.72608, 1.25997
Dipole moment mu (Debye): 4.2754
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1086.1983
Zero-point vibrational energy (Hartree): 0.171304
Internal energy at 0 K (Hartree): -440.321289
Internal energy at 298.15 K (Hartree): -440.312365
Enthalpy at 298.15 K (Hartree): -440.311421
Free energy at 298.15 K (Hartree): -440.354665
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1897.985684215
Atomization energy at 298.15 K (kcal/mol): -1910.1606138331
Atomization enthalpy at 298.15 K (kcal/mol): -1921.422517856
Atomization free energy at 298.15 K (kcal/mol): -1762.424914945