Molecule SMILES: CC1(CN(C1)CC=O)O
Rotational constants A, B, C (GHz): 4.24063, 0.75527, 0.74911
Dipole moment mu (Debye): 3.858
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1575.2751
Zero-point vibrational energy (Hartree): 0.167713
Internal energy at 0 K (Hartree): -440.265125
Internal energy at 298.15 K (Hartree): -440.255303
Enthalpy at 298.15 K (Hartree): -440.254359
Free energy at 298.15 K (Hartree): -440.300432
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1862.7422687391
Atomization energy at 298.15 K (kcal/mol): -1874.353695275
Atomization enthalpy at 298.15 K (kcal/mol): -1885.615599298
Atomization free energy at 298.15 K (kcal/mol): -1728.3932193481