Molecule SMILES: CC(=O)NCC1(C)CO1
Rotational constants A, B, C (GHz): 3.57218, 0.85152, 0.81808
Dipole moment mu (Debye): 1.8601
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1499.5938
Zero-point vibrational energy (Hartree): 0.168401
Internal energy at 0 K (Hartree): -440.307171
Internal energy at 298.15 K (Hartree): -440.296747
Enthalpy at 298.15 K (Hartree): -440.295802
Free energy at 298.15 K (Hartree): -440.344792
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -1889.126512153
Atomization energy at 298.15 K (kcal/mol): -1900.360178271
Atomization enthalpy at 298.15 K (kcal/mol): -1911.621454785
Atomization free energy at 298.15 K (kcal/mol): -1756.229518588