Molecule SMILES: CN(CCC1CO1)C=O
Rotational constants A, B, C (GHz): 4.21421, 0.66739, 0.61662
Dipole moment mu (Debye): 4.3891
Isotropic polarizability alpha (Bohr^3): 77.98
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1799.5928
Zero-point vibrational energy (Hartree): 0.169594
Internal energy at 0 K (Hartree): -440.283984
Internal energy at 298.15 K (Hartree): -440.273999
Enthalpy at 298.15 K (Hartree): -440.273055
Free energy at 298.15 K (Hartree): -440.320548
Heat capacity at 298.15 K (cal/mol K): 34.508
Atomization energy at 0 K (kcal/mol): -1874.57646097
Atomization energy at 298.15 K (kcal/mol): -1886.0856035391
Atomization enthalpy at 298.15 K (kcal/mol): -1897.347507562
Atomization free energy at 298.15 K (kcal/mol): -1741.016190392