Molecule SMILES: CC(=O)NCC1(C)CN1
Rotational constants A, B, C (GHz): 3.59807, 0.81516, 0.8
Dipole moment mu (Debye): 2.4463
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1552.9809
Zero-point vibrational energy (Hartree): 0.181138
Internal energy at 0 K (Hartree): -420.421865
Internal energy at 298.15 K (Hartree): -420.411338
Enthalpy at 298.15 K (Hartree): -420.410393
Free energy at 298.15 K (Hartree): -420.45971
Heat capacity at 298.15 K (cal/mol K): 37.177
Atomization energy at 0 K (kcal/mol): -1948.8270909041
Atomization energy at 298.15 K (kcal/mol): -1960.884676339
Atomization enthalpy at 298.15 K (kcal/mol): -1972.738948858
Atomization free energy at 298.15 K (kcal/mol): -1809.333095222