Molecule SMILES: CC(C=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.89344, 1.59384, 1.30436
Dipole moment mu (Debye): 1.3594
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1022.2616
Zero-point vibrational energy (Hartree): 0.163188
Internal energy at 0 K (Hartree): -365.046381
Internal energy at 298.15 K (Hartree): -365.037255
Enthalpy at 298.15 K (Hartree): -365.036311
Free energy at 298.15 K (Hartree): -365.080335
Heat capacity at 298.15 K (cal/mol K): 32.994
Atomization energy at 0 K (kcal/mol): -1766.0023437541
Atomization energy at 298.15 K (kcal/mol): -1777.16196381
Atomization enthalpy at 298.15 K (kcal/mol): -1787.831499337
Atomization free energy at 298.15 K (kcal/mol): -1640.187416763