Molecule SMILES: CC1OCC1N(C)C=O
Rotational constants A, B, C (GHz): 2.94869, 1.08271, 0.99057
Dipole moment mu (Debye): 2.5788
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1280.6515
Zero-point vibrational energy (Hartree): 0.169962
Internal energy at 0 K (Hartree): -440.286394
Internal energy at 298.15 K (Hartree): -440.276748
Enthalpy at 298.15 K (Hartree): -440.275803
Free energy at 298.15 K (Hartree): -440.321578
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -1876.08875766
Atomization energy at 298.15 K (kcal/mol): -1887.81062578
Atomization enthalpy at 298.15 K (kcal/mol): -1899.071902294
Atomization free energy at 298.15 K (kcal/mol): -1741.662524662