Molecule SMILES: CC1(C)NCC(O)C1=O
Rotational constants A, B, C (GHz): 2.45261, 1.4531, 1.17543
Dipole moment mu (Debye): 2.2176
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1139.2759
Zero-point vibrational energy (Hartree): 0.169957
Internal energy at 0 K (Hartree): -440.30713
Internal energy at 298.15 K (Hartree): -440.29773
Enthalpy at 298.15 K (Hartree): -440.296786
Free energy at 298.15 K (Hartree): -440.340925
Heat capacity at 298.15 K (cal/mol K): 35.698
Atomization energy at 0 K (kcal/mol): -1889.100784284
Atomization energy at 298.15 K (kcal/mol): -1900.9770196181
Atomization enthalpy at 298.15 K (kcal/mol): -1912.238923641
Atomization free energy at 298.15 K (kcal/mol): -1753.8029412851