Molecule SMILES: CN(CC1(C)CO1)C=O
Rotational constants A, B, C (GHz): 3.43296, 0.95405, 0.87723
Dipole moment mu (Debye): 3.9948
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1381.0463
Zero-point vibrational energy (Hartree): 0.168718
Internal energy at 0 K (Hartree): -440.291655
Internal energy at 298.15 K (Hartree): -440.281608
Enthalpy at 298.15 K (Hartree): -440.280664
Free energy at 298.15 K (Hartree): -440.327374
Heat capacity at 298.15 K (cal/mol K): 35.617
Atomization energy at 0 K (kcal/mol): -1879.390082509
Atomization energy at 298.15 K (kcal/mol): -1890.8603195201
Atomization enthalpy at 298.15 K (kcal/mol): -1902.122223543
Atomization free energy at 298.15 K (kcal/mol): -1745.2995668261