Molecule SMILES: CN(C)C(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.88503, 1.48475, 0.97905
Dipole moment mu (Debye): 3.696
Isotropic polarizability alpha (Bohr^3): 79.22
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1283.7589
Zero-point vibrational energy (Hartree): 0.180406
Internal energy at 0 K (Hartree): -420.360319
Internal energy at 298.15 K (Hartree): -420.350124
Enthalpy at 298.15 K (Hartree): -420.34918
Free energy at 298.15 K (Hartree): -420.396001
Heat capacity at 298.15 K (cal/mol K): 36.354
Atomization energy at 0 K (kcal/mol): -1910.20642199
Atomization energy at 298.15 K (kcal/mol): -1922.472340413
Atomization enthalpy at 298.15 K (kcal/mol): -1934.327240441
Atomization free energy at 298.15 K (kcal/mol): -1769.355124341