Molecule SMILES: CC1CN(CCO1)C=O
Rotational constants A, B, C (GHz): 3.24024, 1.12126, 0.89597
Dipole moment mu (Debye): 3.0461
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1313.9955
Zero-point vibrational energy (Hartree): 0.17213
Internal energy at 0 K (Hartree): -440.322746
Internal energy at 298.15 K (Hartree): -440.314079
Enthalpy at 298.15 K (Hartree): -440.313135
Free energy at 298.15 K (Hartree): -440.356254
Heat capacity at 298.15 K (cal/mol K): 32.599
Atomization energy at 0 K (kcal/mol): -1898.899964828
Atomization energy at 298.15 K (kcal/mol): -1911.236164259
Atomization enthalpy at 298.15 K (kcal/mol): -1922.498068282
Atomization free energy at 298.15 K (kcal/mol): -1763.422026746