Molecule SMILES: CC1COCCN1C=O
Rotational constants A, B, C (GHz): 2.24032, 1.53458, 0.98498
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 77.07
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1211.0138
Zero-point vibrational energy (Hartree): 0.172718
Internal energy at 0 K (Hartree): -440.315235
Internal energy at 298.15 K (Hartree): -440.306748
Enthalpy at 298.15 K (Hartree): -440.305804
Free energy at 298.15 K (Hartree): -440.348487
Heat capacity at 298.15 K (cal/mol K): 32.346
Atomization energy at 0 K (kcal/mol): -1894.186744729
Atomization energy at 298.15 K (kcal/mol): -1906.6358957801
Atomization enthalpy at 298.15 K (kcal/mol): -1917.897799803
Atomization free energy at 298.15 K (kcal/mol): -1758.548164343