Molecule SMILES: CN1CC(C)(O)C1C=O
Rotational constants A, B, C (GHz): 1.73151, 1.66765, 1.06175
Dipole moment mu (Debye): 3.4078
Isotropic polarizability alpha (Bohr^3): 76.95
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1224.1732
Zero-point vibrational energy (Hartree): 0.167551
Internal energy at 0 K (Hartree): -440.268215
Internal energy at 298.15 K (Hartree): -440.258297
Enthalpy at 298.15 K (Hartree): -440.257353
Free energy at 298.15 K (Hartree): -440.302986
Heat capacity at 298.15 K (cal/mol K): 36.334
Atomization energy at 0 K (kcal/mol): -1864.681271549
Atomization energy at 298.15 K (kcal/mol): -1876.2324572211
Atomization enthalpy at 298.15 K (kcal/mol): -1887.494361244
Atomization free energy at 298.15 K (kcal/mol): -1729.995877334