Molecule SMILES: CC(C)N1CC(O)C1=O
Rotational constants A, B, C (GHz): 2.81931, 1.12656, 0.99133
Dipole moment mu (Debye): 2.5771
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1297.7771
Zero-point vibrational energy (Hartree): 0.169297
Internal energy at 0 K (Hartree): -440.306986
Internal energy at 298.15 K (Hartree): -440.29688
Enthalpy at 298.15 K (Hartree): -440.295936
Free energy at 298.15 K (Hartree): -440.343138
Heat capacity at 298.15 K (cal/mol K): 35.877
Atomization energy at 0 K (kcal/mol): -1889.010422988
Atomization energy at 298.15 K (kcal/mol): -1900.443636968
Atomization enthalpy at 298.15 K (kcal/mol): -1911.705540991
Atomization free energy at 298.15 K (kcal/mol): -1755.191618702